diff --git "a/mlip_arena/tasks/diatomics/run.ipynb" "b/mlip_arena/tasks/diatomics/run.ipynb"
--- "a/mlip_arena/tasks/diatomics/run.ipynb"
+++ "b/mlip_arena/tasks/diatomics/run.ipynb"
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": 2,
+   "execution_count": 1,
    "id": "3200850a-b8fb-4f50-9815-16ae8da0f942",
    "metadata": {
     "tags": []
@@ -30,7 +30,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 3,
+   "execution_count": 7,
    "id": "90887faa-1601-4c4c-9c44-d16731471d7f",
    "metadata": {
     "scrolled": true,
@@ -41,15 +41,23 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "========== MACE-OFF(M) ==========\n",
-      "Selected GPU cuda:0 with 40338.06 MB free memory from 4 GPUs\n",
-      "Default dtype float32 does not match model dtype float64, converting models to float32.\n"
+      "========== eSCN(OC20) ==========\n"
+     ]
+    },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "WARNING:root:Detected old config, converting to new format. Consider updating to avoid potential incompatibilities.\n",
+      "WARNING:root:Couldn't modify the submission pickle with error: [Errno 2] No such file or directory: '/checkpoint/zitnick/ocp_logs/4486283/30683411_submitted.pkl'\n",
+      "/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/fairchem/core/modules/normalization/normalizer.py:69: UserWarning: To copy construct from a tensor, it is recommended to use sourceTensor.clone().detach() or sourceTensor.clone().detach().requires_grad_(True), rather than torch.tensor(sourceTensor).\n",
+      "  \"mean\": torch.tensor(state_dict[\"mean\"]),\n"
      ]
     },
     {
      "data": {
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-       "model_id": "60f14aee9df9484997239ace3de2e101",
+       "model_id": "24eab286853845a9adc00bf1b005fe96",
        "version_major": 2,
        "version_minor": 0
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@@ -70,7 +78,7 @@
     {
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-       "model_id": "01f85ac837a44f64950df4fbe5f108f1",
+       "model_id": "9ccd4691d8444d92aee01824ac31c279",
        "version_major": 2,
        "version_minor": 0
       },
@@ -91,7 +99,7 @@
     {
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-       "model_id": "ab613d7a045e45bd939214bfc6ff0b3f",
+       "model_id": "021844151e0748cab81beb127dce87d9",
        "version_major": 2,
        "version_minor": 0
       },
@@ -106,14 +114,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "2 is not in list\n",
       "Atoms(symbols='Li2', pbc=True, cell=[13.144000000000002, 13.145000000000001, 13.146000000000003])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "a44cf4d8d9af41ea98901956c5b2e800",
+       "model_id": "0351d3f8e0234361ae62ab84d59a625a",
        "version_major": 2,
        "version_minor": 0
       },
@@ -128,14 +135,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "3 is not in list\n",
       "Atoms(symbols='Be2', pbc=True, cell=[12.276, 12.277, 12.278])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "e3a16426d1cb4f9785fcfc1fd83dd8cd",
+       "model_id": "1af3ab5e3cfa470597b1b0b00f4ea89e",
        "version_major": 2,
        "version_minor": 0
       },
@@ -150,14 +156,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "4 is not in list\n",
       "Atoms(symbols='B2', pbc=True, cell=[11.842, 11.843, 11.844000000000001])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "0b96202a2c594947b6093ecab0d89a25",
+       "model_id": "cd070b6565634a87bac75970ac988db9",
        "version_major": 2,
        "version_minor": 0
       },
@@ -172,14 +177,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "5 is not in list\n",
       "Atoms(symbols='C2', pbc=True, cell=[10.974, 10.975, 10.976])\n"
      ]
     },
     {
      "data": {
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@@ -200,7 +204,7 @@
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@@ -221,7 +225,7 @@
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@@ -242,7 +246,7 @@
     {
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-       "model_id": "34a2485e76cd4acc8c5d4caa724037ae",
+       "model_id": "641dfc50acee41d89321000de0472249",
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@@ -263,7 +267,7 @@
     {
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-       "model_id": "da6bf461ce4849ef8b723a140aee5e46",
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        "version_major": 2,
        "version_minor": 0
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@@ -278,14 +282,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "10 is not in list\n",
       "Atoms(symbols='Na2', pbc=True, cell=[15.5, 15.501, 15.502])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "07b8b95e8418423193b3eb48a1c3197a",
+       "model_id": "0e301092e4a441f9b1bd88b0612d4fa7",
        "version_major": 2,
        "version_minor": 0
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@@ -300,14 +303,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "11 is not in list\n",
       "Atoms(symbols='Mg2', pbc=True, cell=[15.562, 15.562999999999999, 15.564])\n"
      ]
     },
     {
      "data": {
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-       "model_id": "1032c8118d4e4da6b9ea753d152490b2",
+       "model_id": "3da0910f4f7648c4a2698da360d606c7",
        "version_major": 2,
        "version_minor": 0
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@@ -322,14 +324,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "12 is not in list\n",
       "Atoms(symbols='Al2', pbc=True, cell=[13.950000000000001, 13.951, 13.952000000000002])\n"
      ]
     },
     {
      "data": {
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-       "model_id": "a907fe3e32644eaa884b9c11b80e503e",
+       "model_id": "4fb4bcc42863455698e74a6543d13797",
        "version_major": 2,
        "version_minor": 0
       },
@@ -344,14 +345,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "13 is not in list\n",
       "Atoms(symbols='Si2', pbc=True, cell=[13.578, 13.578999999999999, 13.58])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "fd88635852dc4d2ca1c3cd298a760a2e",
+       "model_id": "7973fdc719574ca2ab1097efacc35bfb",
        "version_major": 2,
        "version_minor": 0
       },
@@ -366,14 +366,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "14 is not in list\n",
       "Atoms(symbols='P2', pbc=True, cell=[11.78, 11.780999999999999, 11.782])\n"
      ]
     },
     {
      "data": {
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@@ -394,7 +393,7 @@
     {
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-       "model_id": "84232451800944dd931a9cc1a3f7c76a",
+       "model_id": "ea09c6aac7d84c339dbaddda3853b9e2",
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@@ -415,7 +414,7 @@
     {
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-       "model_id": "49a6bc3910244f04b9a74e8d2e8c4142",
+       "model_id": "5026400e316b4f9db2f641893c267440",
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@@ -436,7 +435,7 @@
     {
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-       "model_id": "ebb843c27f634344bd10a526081ca13c",
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        "version_major": 2,
        "version_minor": 0
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@@ -451,14 +450,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "18 is not in list\n",
       "Atoms(symbols='K2', pbc=True, cell=[16.926000000000002, 16.927000000000003, 16.928])\n"
      ]
     },
     {
      "data": {
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-       "model_id": "c3cee6fcc4894e5085ce78549feb9177",
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        "version_major": 2,
        "version_minor": 0
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@@ -473,14 +471,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "19 is not in list\n",
       "Atoms(symbols='Ca2', pbc=True, cell=[16.244, 16.245, 16.246])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "df8ca2be9bfd496ca5cabda54ab5c6fc",
+       "model_id": "83db27472a2b4b7c90b0ec38981cf8a0",
        "version_major": 2,
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@@ -495,14 +492,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "20 is not in list\n",
       "Atoms(symbols='Sc2', pbc=True, cell=[15.996, 15.997, 15.998000000000001])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "4861cf3841bf4bce95c6f28db390c90c",
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        "version_major": 2,
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@@ -517,14 +513,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "21 is not in list\n",
       "Atoms(symbols='Ti2', pbc=True, cell=[15.252, 15.253, 15.254000000000001])\n"
      ]
     },
     {
      "data": {
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-       "model_id": "b8de0654f19c406da7709f59f4d5ab46",
+       "model_id": "3afef0afbfaa49438e4aa91c171db434",
        "version_major": 2,
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@@ -539,14 +534,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "22 is not in list\n",
       "Atoms(symbols='V2', pbc=True, cell=[15.004, 15.004999999999999, 15.006])\n"
      ]
     },
     {
      "data": {
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-       "model_id": "436311045ab541f3b42f9e3082c888c4",
+       "model_id": "aaecbf8fa3a04c8098655912e69a6b8d",
        "version_major": 2,
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@@ -561,14 +555,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "23 is not in list\n",
       "Atoms(symbols='Cr2', pbc=True, cell=[15.190000000000001, 15.191, 15.192000000000002])\n"
      ]
     },
     {
      "data": {
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        "version_major": 2,
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@@ -583,14 +576,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "24 is not in list\n",
       "Atoms(symbols='Mn2', pbc=True, cell=[15.190000000000001, 15.191, 15.192000000000002])\n"
      ]
     },
     {
      "data": {
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-       "model_id": "842404aaf77046fb95be4886c3c6b204",
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        "version_major": 2,
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@@ -605,14 +597,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "25 is not in list\n",
       "Atoms(symbols='Fe2', pbc=True, cell=[15.128, 15.129, 15.13])\n"
      ]
     },
     {
      "data": {
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        "version_major": 2,
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@@ -627,14 +618,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "26 is not in list\n",
       "Atoms(symbols='Co2', pbc=True, cell=[14.879999999999999, 14.880999999999998, 14.882])\n"
      ]
     },
     {
      "data": {
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        "version_major": 2,
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@@ -649,14 +639,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "27 is not in list\n",
       "Atoms(symbols='Ni2', pbc=True, cell=[14.879999999999999, 14.880999999999998, 14.882])\n"
      ]
     },
     {
      "data": {
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        "version_major": 2,
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@@ -671,14 +660,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "28 is not in list\n",
       "Atoms(symbols='Cu2', pbc=True, cell=[14.756, 14.757, 14.758000000000001])\n"
      ]
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     {
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@@ -693,14 +681,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "29 is not in list\n",
       "Atoms(symbols='Zn2', pbc=True, cell=[14.818000000000001, 14.819, 14.820000000000002])\n"
      ]
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@@ -715,14 +702,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "30 is not in list\n",
       "Atoms(symbols='Ga2', pbc=True, cell=[14.383999999999999, 14.384999999999998, 14.386])\n"
      ]
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     {
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@@ -737,14 +723,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "31 is not in list\n",
       "Atoms(symbols='Ge2', pbc=True, cell=[14.198, 14.199, 14.200000000000001])\n"
      ]
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     {
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@@ -759,14 +744,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "32 is not in list\n",
       "Atoms(symbols='As2', pbc=True, cell=[11.655999999999999, 11.656999999999998, 11.658])\n"
      ]
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     {
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@@ -781,14 +765,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "33 is not in list\n",
       "Atoms(symbols='Se2', pbc=True, cell=[11.284, 11.285, 11.286000000000001])\n"
      ]
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     {
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@@ -803,14 +786,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "34 is not in list\n",
       "Atoms(symbols='Br2', pbc=True, cell=[11.532000000000002, 11.533000000000001, 11.534000000000002])\n"
      ]
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@@ -831,7 +813,7 @@
     {
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@@ -846,14 +828,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "36 is not in list\n",
       "Atoms(symbols='Rb2', pbc=True, cell=[19.902, 19.903000000000002, 19.904])\n"
      ]
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     {
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@@ -868,14 +849,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "37 is not in list\n",
       "Atoms(symbols='Sr2', pbc=True, cell=[17.608, 17.609, 17.61])\n"
      ]
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@@ -890,14 +870,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "38 is not in list\n",
       "Atoms(symbols='Y2', pbc=True, cell=[17.05, 17.051000000000002, 17.052])\n"
      ]
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     {
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        "version_minor": 0
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@@ -912,36 +891,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "39 is not in list\n",
-      "Atoms(symbols='Zr2', pbc=True, cell=[15.624, 15.625, 15.626000000000001])\n"
-     ]
-    },
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-      "text/plain": [
-       "  0%|          | 0/623 [00:00<?, ?it/s]"
-      ]
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "40 is not in list\n",
       "Atoms(symbols='Nb2', pbc=True, cell=[15.872000000000002, 15.873000000000001, 15.874000000000002])\n"
      ]
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        "version_major": 2,
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@@ -956,14 +912,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "41 is not in list\n",
       "Atoms(symbols='Mo2', pbc=True, cell=[15.190000000000001, 15.191, 15.192000000000002])\n"
      ]
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@@ -975,127 +930,32 @@
      "output_type": "display_data"
     },
     {
-     "name": "stdout",
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-     "text": [
-      "42 is not in list\n",
-      "Atoms(symbols='Tc2', pbc=True, cell=[15.128, 15.129, 15.13])\n"
-     ]
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-      "text/plain": [
-       "  0%|          | 0/624 [00:00<?, ?it/s]"
-      ]
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "43 is not in list\n",
-      "Atoms(symbols='Ru2', pbc=True, cell=[15.252, 15.253, 15.254000000000001])\n"
-     ]
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-       "  0%|          | 0/631 [00:00<?, ?it/s]"
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-     },
-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "44 is not in list\n",
-      "Atoms(symbols='Rh2', pbc=True, cell=[15.128, 15.129, 15.13])\n"
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-       "  0%|          | 0/628 [00:00<?, ?it/s]"
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-    {
-     "name": "stdout",
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-     "text": [
-      "45 is not in list\n",
-      "Atoms(symbols='Pd2', pbc=True, cell=[13.33, 13.331, 13.332])\n"
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-       "  0%|          | 0/541 [00:00<?, ?it/s]"
-      ]
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "name": "stdout",
+     "name": "stderr",
      "output_type": "stream",
      "text": [
-      "46 is not in list\n",
-      "Atoms(symbols='Ag2', pbc=True, cell=[15.686, 15.687, 15.688])\n"
+      "IOPub message rate exceeded.\n",
+      "The Jupyter server will temporarily stop sending output\n",
+      "to the client in order to avoid crashing it.\n",
+      "To change this limit, set the config variable\n",
+      "`--ServerApp.iopub_msg_rate_limit`.\n",
+      "\n",
+      "Current values:\n",
+      "ServerApp.iopub_msg_rate_limit=1000.0 (msgs/sec)\n",
+      "ServerApp.rate_limit_window=3.0 (secs)\n",
+      "\n"
      ]
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-       "  0%|          | 0/653 [00:00<?, ?it/s]"
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-     "metadata": {},
-     "output_type": "display_data"
-    },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "47 is not in list\n",
       "Atoms(symbols='Cd2', pbc=True, cell=[15.438000000000002, 15.439000000000002, 15.440000000000003])\n"
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@@ -1110,14 +970,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "48 is not in list\n",
       "Atoms(symbols='In2', pbc=True, cell=[15.066, 15.067, 15.068000000000001])\n"
      ]
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@@ -1132,14 +991,13 @@
      "name": "stdout",
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      "text": [
-      "49 is not in list\n",
       "Atoms(symbols='Sn2', pbc=True, cell=[15.004, 15.004999999999999, 15.006])\n"
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@@ -1154,14 +1012,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "50 is not in list\n",
       "Atoms(symbols='Sb2', pbc=True, cell=[15.314000000000002, 15.315000000000001, 15.316000000000003])\n"
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@@ -1176,14 +1033,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "51 is not in list\n",
       "Atoms(symbols='Te2', pbc=True, cell=[12.338000000000001, 12.339, 12.340000000000002])\n"
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@@ -1198,14 +1054,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "52 is not in list\n",
       "Atoms(symbols='I2', pbc=True, cell=[12.648000000000001, 12.649000000000001, 12.650000000000002])\n"
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@@ -1226,7 +1081,7 @@
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@@ -1241,14 +1096,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "54 is not in list\n",
       "Atoms(symbols='Cs2', pbc=True, cell=[21.576, 21.577, 21.578])\n"
      ]
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      "data": {
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@@ -1263,14 +1117,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "55 is not in list\n",
       "Atoms(symbols='Ba2', pbc=True, cell=[18.785999999999998, 18.787, 18.787999999999997])\n"
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      "data": {
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@@ -1285,14 +1138,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "56 is not in list\n",
       "Atoms(symbols='La2', pbc=True, cell=[18.476, 18.477, 18.477999999999998])\n"
      ]
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@@ -1307,14 +1159,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "57 is not in list\n",
       "Atoms(symbols='Ce2', pbc=True, cell=[17.855999999999998, 17.857, 17.857999999999997])\n"
      ]
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      "data": {
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@@ -1329,14 +1180,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "58 is not in list\n",
       "Atoms(symbols='Pr2', pbc=True, cell=[18.104, 18.105, 18.105999999999998])\n"
      ]
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      "data": {
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-       "model_id": "896a935ef0df4527a8b386c63d407889",
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@@ -1351,14 +1201,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "59 is not in list\n",
       "Atoms(symbols='Nd2', pbc=True, cell=[18.290000000000003, 18.291000000000004, 18.292])\n"
      ]
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      "data": {
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-       "model_id": "d1571b3ca8494d20a58d951a10171c32",
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        "version_major": 2,
        "version_minor": 0
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@@ -1373,14 +1222,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "60 is not in list\n",
       "Atoms(symbols='Pm2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
      ]
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-       "model_id": "5a19cdefec1e47baa7d7db6f233263d7",
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@@ -1395,14 +1243,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "61 is not in list\n",
       "Atoms(symbols='Sm2', pbc=True, cell=[17.98, 17.981, 17.982])\n"
      ]
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      "data": {
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-       "model_id": "41a2fdd56f8243a8b67d7a9a1d6667f3",
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@@ -1417,14 +1264,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "62 is not in list\n",
       "Atoms(symbols='Eu2', pbc=True, cell=[17.794, 17.795, 17.796])\n"
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@@ -1439,14 +1285,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "63 is not in list\n",
       "Atoms(symbols='Gd2', pbc=True, cell=[17.546, 17.547, 17.548])\n"
      ]
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     {
      "data": {
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-       "model_id": "76738693289543c3b6ef87521e14fe60",
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@@ -1461,14 +1306,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "64 is not in list\n",
       "Atoms(symbols='Tb2', pbc=True, cell=[17.298000000000002, 17.299000000000003, 17.3])\n"
      ]
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     {
      "data": {
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-       "model_id": "9e1624f09df54e1088fbea1196661e81",
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        "version_major": 2,
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@@ -1483,14 +1327,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "65 is not in list\n",
       "Atoms(symbols='Dy2', pbc=True, cell=[17.794, 17.795, 17.796])\n"
      ]
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     {
      "data": {
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-       "model_id": "b9548f8076484c6bad28ce9b43dc1f51",
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        "version_major": 2,
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@@ -1505,14 +1348,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "66 is not in list\n",
       "Atoms(symbols='Ho2', pbc=True, cell=[17.422, 17.423000000000002, 17.424])\n"
      ]
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     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "0ca06149ad4b4876a9def18a2b29ac88",
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@@ -1527,14 +1369,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "67 is not in list\n",
       "Atoms(symbols='Er2', pbc=True, cell=[17.546, 17.547, 17.548])\n"
      ]
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     {
      "data": {
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-       "model_id": "b923c7e24849445ea3619bf203c14a1e",
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@@ -1549,14 +1390,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "68 is not in list\n",
       "Atoms(symbols='Tm2', pbc=True, cell=[17.298000000000002, 17.299000000000003, 17.3])\n"
      ]
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      "data": {
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@@ -1571,168 +1411,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "69 is not in list\n",
-      "Atoms(symbols='Yb2', pbc=True, cell=[17.36, 17.361, 17.362])\n"
-     ]
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-      "text/plain": [
-       "  0%|          | 0/699 [00:00<?, ?it/s]"
-      ]
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-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "70 is not in list\n",
-      "Atoms(symbols='Lu2', pbc=True, cell=[16.988000000000003, 16.989000000000004, 16.990000000000002])\n"
-     ]
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-       "  0%|          | 0/681 [00:00<?, ?it/s]"
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-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "71 is not in list\n",
-      "Atoms(symbols='Hf2', pbc=True, cell=[16.306, 16.307000000000002, 16.308])\n"
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-      "72 is not in list\n",
-      "Atoms(symbols='Ta2', pbc=True, cell=[15.686, 15.687, 15.688])\n"
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-      "73 is not in list\n",
-      "Atoms(symbols='W2', pbc=True, cell=[15.934, 15.934999999999999, 15.936])\n"
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-     "output_type": "display_data"
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "74 is not in list\n",
-      "Atoms(symbols='Re2', pbc=True, cell=[15.438000000000002, 15.439000000000002, 15.440000000000003])\n"
-     ]
-    },
-    {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "cca05a5f87b5459a8b9528801eac5352",
-       "version_major": 2,
-       "version_minor": 0
-      },
-      "text/plain": [
-       "  0%|          | 0/636 [00:00<?, ?it/s]"
-      ]
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "75 is not in list\n",
-      "Atoms(symbols='Os2', pbc=True, cell=[15.376, 15.376999999999999, 15.378])\n"
-     ]
-    },
-    {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "cf8ff0747782479e9a77375a1343bf17",
-       "version_major": 2,
-       "version_minor": 0
-      },
-      "text/plain": [
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-      ]
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "76 is not in list\n",
       "Atoms(symbols='Ir2', pbc=True, cell=[14.942000000000002, 14.943000000000001, 14.944000000000003])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "45208b327918488b8b346f52440e16e3",
+       "model_id": "3994e6dbc7eb42f4a4f0dabfe9bdadc4",
        "version_major": 2,
        "version_minor": 0
       },
@@ -1747,14 +1432,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "77 is not in list\n",
       "Atoms(symbols='Pt2', pbc=True, cell=[14.198, 14.199, 14.200000000000001])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "c5b01dcc37124116b16530e077ad6d97",
+       "model_id": "091858598a094986a0e2cafeb05d4673",
        "version_major": 2,
        "version_minor": 0
       },
@@ -1769,14 +1453,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "78 is not in list\n",
       "Atoms(symbols='Au2', pbc=True, cell=[14.383999999999999, 14.384999999999998, 14.386])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "7048662f5a784355b08232fc16320365",
+       "model_id": "323e98ca8a914960b2e9eba184195bd1",
        "version_major": 2,
        "version_minor": 0
       },
@@ -1791,14 +1474,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "79 is not in list\n",
       "Atoms(symbols='Hg2', pbc=True, cell=[15.190000000000001, 15.191, 15.192000000000002])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "b540a851229e4671b03a9955919fba60",
+       "model_id": "31170ef335cc47dbb5e69f7f3d8252a6",
        "version_major": 2,
        "version_minor": 0
       },
@@ -1813,14 +1495,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "80 is not in list\n",
       "Atoms(symbols='Tl2', pbc=True, cell=[15.314000000000002, 15.315000000000001, 15.316000000000003])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "de413df4d43d4ecab478f88217612a33",
+       "model_id": "aada92001d55469888f69c338b8fdebf",
        "version_major": 2,
        "version_minor": 0
       },
@@ -1835,14 +1516,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "81 is not in list\n",
       "Atoms(symbols='Pb2', pbc=True, cell=[16.12, 16.121000000000002, 16.122])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "a3da5c3e1e4844ee8745784f5581c9c9",
+       "model_id": "5dfd7154ebb2475a81c1eda1123aa0bf",
        "version_major": 2,
        "version_minor": 0
       },
@@ -1857,14 +1537,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "82 is not in list\n",
       "Atoms(symbols='Bi2', pbc=True, cell=[15.748000000000001, 15.749, 15.750000000000002])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "84760d2ada42494b858dfcf6d39b476d",
+       "model_id": "6f68da33e0c94d7abd0422ef273b887e",
        "version_major": 2,
        "version_minor": 0
       },
@@ -1879,14 +1558,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "83 is not in list\n",
       "Atoms(symbols='Po2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "f01183fb7b724696a64c0f777420d8fe",
+       "model_id": "db62430a8102448f8c57ea9a7569a1b6",
        "version_major": 2,
        "version_minor": 0
       },
@@ -1901,14 +1579,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "84 is not in list\n",
       "Atoms(symbols='At2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "fce4419e5e2140a6b0b808088cf59e48",
+       "model_id": "c14064f161c341dfba1a6cc23d808599",
        "version_major": 2,
        "version_minor": 0
       },
@@ -1923,14 +1600,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "85 is not in list\n",
       "Atoms(symbols='Rn2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "865e6262d40c4fc1938209464a06643d",
+       "model_id": "12291aa152424ab484a6721a8838347e",
        "version_major": 2,
        "version_minor": 0
       },
@@ -1945,14 +1621,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "86 is not in list\n",
       "Atoms(symbols='Fr2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "707c38a2ba64490bb1402d39fd9c52d4",
+       "model_id": "0bd07aec4e874124b532e28efe4eaf5f",
        "version_major": 2,
        "version_minor": 0
       },
@@ -1967,14 +1642,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "87 is not in list\n",
       "Atoms(symbols='Ra2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "fb5e8b261d7c411dafc1f87eff2df6d1",
+       "model_id": "8cec7d0d1bb44240b02cdd72d384371e",
        "version_major": 2,
        "version_minor": 0
       },
@@ -1989,14 +1663,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "88 is not in list\n",
       "Atoms(symbols='Ac2', pbc=True, cell=[17.36, 17.361, 17.362])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "e6f30f30f7f54d7297c7a53ab239258f",
+       "model_id": "38eefae6e06e4338ae75ff5093b20655",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2011,14 +1684,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "89 is not in list\n",
       "Atoms(symbols='Th2', pbc=True, cell=[18.166, 18.167, 18.168])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "4fb9f03322f6499694f1b6dbf2113463",
+       "model_id": "71290e296bf449e6bd2e532b12722cef",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2030,17 +1702,283 @@
      "output_type": "display_data"
     },
     {
-     "name": "stdout",
+     "name": "stderr",
      "output_type": "stream",
      "text": [
-      "90 is not in list\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [96,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [97,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [98,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [99,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [100,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [101,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [102,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [103,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [104,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [105,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [106,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [107,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [108,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [109,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [110,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [111,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [112,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [113,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [114,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [115,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [116,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [117,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
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+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [121,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
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+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [125,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
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+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [66,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [67,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [68,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [69,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [70,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [71,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [72,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [73,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [74,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [75,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [76,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [77,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [78,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [79,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [80,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [81,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [82,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [83,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [84,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [85,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [86,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [87,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [88,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [89,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [90,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [91,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [92,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [93,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [94,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [95,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [96,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [97,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [98,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [99,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [100,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [101,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [102,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [103,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [104,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [105,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [106,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [107,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [108,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [109,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [110,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [111,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [112,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [113,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [114,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [115,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [116,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [117,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [118,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [119,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [120,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [121,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [122,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [123,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [124,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [125,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [126,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [1,0,0], thread: [127,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='Pa2', pbc=True, cell=[17.855999999999998, 17.857, 17.857999999999997])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "54ac3a74c40b418b94608f5594b3d359",
+       "model_id": "de1bca44ed464ccd9bac3c05a4c2845b",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2055,14 +1993,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "91 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='U2', pbc=True, cell=[16.802, 16.803, 16.804])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "f7840bcd21354066a323d0536e8ec8c4",
+       "model_id": "a0b48eb17daa4f2992938d1a73cbc320",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2077,14 +2019,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "92 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='Np2', pbc=True, cell=[17.483999999999998, 17.485, 17.485999999999997])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "b48fa322ffc74160a4b483cbffa2aa9b",
+       "model_id": "a25fea3ea8ce4d22a6a66526d7d439ca",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2099,14 +2045,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "93 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='Pu2', pbc=True, cell=[17.422, 17.423000000000002, 17.424])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "83ceecdbf5b648f1a530f46149790c9b",
+       "model_id": "0b0e3f5f942541329f52ce669319104e",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2121,14 +2071,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "94 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='Am2', pbc=True, cell=[17.546, 17.547, 17.548])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "df3dbcf70c244c249e677c11078cbd52",
+       "model_id": "aa3342c116f843cf8e7087f149e09fef",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2143,14 +2097,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "95 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='Cm2', pbc=True, cell=[18.91, 18.911, 18.912])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "ea11a75aae8d43158103952ae9719b8a",
+       "model_id": "7cf1e41dae09467cb438f27cc19dd4e8",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2165,14 +2123,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "96 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='Bk2', pbc=True, cell=[21.08, 21.081, 21.081999999999997])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "d894f668a8a3455baadd0e6882eb592c",
+       "model_id": "ef86333810ec4f8880c7c7dab7d6c7ad",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2187,14 +2149,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "97 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='Cf2', pbc=True, cell=[18.91, 18.911, 18.912])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "c17ed1946a8643ce921a5dbb2597c5c0",
+       "model_id": "07c430075db943df8e03f4ded0bd9d2f",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2209,14 +2175,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "98 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='Es2', pbc=True, cell=[16.740000000000002, 16.741000000000003, 16.742])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "baaf28096fbc4a37b46dfab7b1ff51d2",
+       "model_id": "b1c2b6167c7b4e369601458e2bbeac82",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2231,14 +2201,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "99 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='Fm2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "6ae91484eae64b0bb8b804b6e1d0cd13",
+       "model_id": "aaf00a4a650c4f90b7d183ac4d626ed6",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2253,14 +2227,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "100 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='Md2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "56eb7be027184430a41451a5b4b35489",
+       "model_id": "04a689f74eec46ddb75675fab67aa9f5",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2275,14 +2253,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "101 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='No2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "f2648f8226f2439ab06cb1123091d96e",
+       "model_id": "3f09c0c7eeab4b899ec41d54e4b403de",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2297,14 +2279,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "102 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='Lr2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "57d9a32acc164368b6454a93d1af32d2",
+       "model_id": "7fd49c209c43482f952d41c28363ec44",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2319,14 +2305,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "103 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='Rf2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "abc295ec44e947dabbecd002950da314",
+       "model_id": "c294b2793aaf4875b4af9792c8dba402",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2341,14 +2331,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "104 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='Db2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "ea6ef834e6fc44fcbf6b1ab44ec379e3",
+       "model_id": "beff0a1759a740cd850dbc0a9a65fea8",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2363,14 +2357,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "105 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='Sg2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "aaa35c274b08467e86b690c9697aedb7",
+       "model_id": "95b45f7f261b48edb9913800a68034a7",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2385,14 +2383,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "106 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='Bh2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "04a9d6f79b344f2d836ebd22e38cf5aa",
+       "model_id": "082ed6db90a7476aa84c249f2fa31a6d",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2407,14 +2409,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "107 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='Hs2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "747b6cb9ffd045ffb64cb3e2295bea06",
+       "model_id": "1bdf7d6eeeaf4b78a3a3d6383f4aab13",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2429,14 +2435,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "108 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='Mt2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "5deb50644d58476cbe6b68866c6b513f",
+       "model_id": "e7558626dbc342ccaf5b37541c8e1575",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2451,14 +2461,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "109 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='Ds2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "c18cd8b6069e4fda917ab388fa8895a2",
+       "model_id": "ac000438284a47f2b45e212225141349",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2473,14 +2487,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "110 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='Rg2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "54d0eaa9374e49af9bfa944f11dd944b",
+       "model_id": "a7d6ab0bbd4149b1a27563d45cf7715d",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2495,14 +2513,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "111 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='Cn2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "9062ff7ef8004a91a83143148f6be4c3",
+       "model_id": "457140990a5f47ad9e7047cb6006056f",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2517,14 +2539,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "112 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='Nh2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "c6484bf80eb4445a83d0fbda39d96c76",
+       "model_id": "9db17a0c4cb84a6d9d6bd8752d5d18c6",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2539,14 +2565,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "113 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='Fl2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "f6d31a7f18364512b2c9d6c5a40fa427",
+       "model_id": "bacec72e6c8c4dd2bb2d582180ca2f60",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2561,14 +2591,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "114 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='Mc2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "ba8206f8afa74c68a68fb6c093c52e46",
+       "model_id": "d8b2f170eb334afab30b7409d3f8c58b",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2583,14 +2617,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "115 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='Lv2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "ece8574e260446c593992e1acf7d10ea",
+       "model_id": "7e3cbc309764417ab4b4585b6a5280d9",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2605,14 +2643,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "116 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='Ts2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "ca585859fce94007b174054465be99be",
+       "model_id": "280942de0d284c13bfb0e87f8865a5f9",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2627,14 +2669,18 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "117 is not in list\n",
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
       "Atoms(symbols='Og2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "2730cd949b314eb4b9c7e01d383d0940",
+       "model_id": "d255dfff643f481486ec79c4f149f763",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2649,7 +2695,11 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "118 is not in list\n"
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n"
      ]
     }
    ],
@@ -2658,11 +2708,6 @@
     "    \n",
     "    model_name = model.name\n",
     "    \n",
-    "    json_fpath = Path(REGISTRY[model_name][\"family\"]) / \"homonuclear-diatomics.json\"\n",
-    "    \n",
-    "    if json_fpath.exists():\n",
-    "        continue\n",
-    "    \n",
     "    print(f\"========== {model_name} ==========\")\n",
     "\n",
     "    calc = MLIPEnum[model_name].value()\n",
@@ -2755,7 +2800,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": 3,
    "id": "a0ac2c09-370b-4fdd-bf74-ea5c4ade0215",
    "metadata": {
     "tags": []
@@ -2765,13 +2810,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "========== MACE-MP(M) ==========\n"
+      "========== eSCN(OC20) ==========\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "fd91fe7d9c4c455c80e8324bd9926ef8",
+       "model_id": "4b2d8cd4d5684d739de0cf3534849fe0",
        "version_major": 2,
        "version_minor": 0
       },
@@ -2786,281 +2831,8 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/tmp/ipykernel_275368/4160231063.py:111: FutureWarning: The behavior of DataFrame concatenation with empty or all-NA entries is deprecated. In a future version, this will no longer exclude empty or all-NA columns when determining the result dtypes. To retain the old behavior, exclude the relevant entries before the concat operation.\n",
-      "  df = pd.concat([df, pd.DataFrame([data])], ignore_index=True)\n",
-      "/tmp/ipykernel_275368/4160231063.py:103: RuntimeWarning: invalid value encountered in scalar divide\n",
-      "  \"tortuosity\": etv / (abs(es[0] - es.min()) + (es[-1] - es.min())),\n",
-      "/tmp/ipykernel_275368/4160231063.py:105: ConstantInputWarning: An input array is constant; the correlation coefficient is not defined.\n",
-      "  \"spearman-descending-force\": stats.spearmanr(rs[iminf:], fs[iminf:]).statistic,\n",
-      "/tmp/ipykernel_275368/4160231063.py:107: ConstantInputWarning: An input array is constant; the correlation coefficient is not defined.\n",
-      "  \"spearman-repulsion-energy\": stats.spearmanr(rs[imine:], es[imine:]).statistic,\n"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "========== CHGNet ==========\n"
-     ]
-    },
-    {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "e26d83ceeac4484c92679cc26f7c41a9",
-       "version_major": 2,
-       "version_minor": 0
-      },
-      "text/plain": [
-       "  0%|          | 0/118 [00:00<?, ?it/s]"
-      ]
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "/tmp/ipykernel_275368/4160231063.py:111: FutureWarning: The behavior of DataFrame concatenation with empty or all-NA entries is deprecated. In a future version, this will no longer exclude empty or all-NA columns when determining the result dtypes. To retain the old behavior, exclude the relevant entries before the concat operation.\n",
-      "  df = pd.concat([df, pd.DataFrame([data])], ignore_index=True)\n"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "========== M3GNet ==========\n"
-     ]
-    },
-    {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "ac04367f9be54d34a4f07b69ab4850ca",
-       "version_major": 2,
-       "version_minor": 0
-      },
-      "text/plain": [
-       "  0%|          | 0/118 [00:00<?, ?it/s]"
-      ]
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "/tmp/ipykernel_275368/4160231063.py:111: FutureWarning: The behavior of DataFrame concatenation with empty or all-NA entries is deprecated. In a future version, this will no longer exclude empty or all-NA columns when determining the result dtypes. To retain the old behavior, exclude the relevant entries before the concat operation.\n",
-      "  df = pd.concat([df, pd.DataFrame([data])], ignore_index=True)\n",
-      "/tmp/ipykernel_275368/4160231063.py:106: ConstantInputWarning: An input array is constant; the correlation coefficient is not defined.\n",
-      "  \"spearman-ascending-force\": stats.spearmanr(rs[:iminf], fs[:iminf]).statistic,\n"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "========== ORB ==========\n"
-     ]
-    },
-    {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "b5ecf455670d44f095423a83166c2127",
-       "version_major": 2,
-       "version_minor": 0
-      },
-      "text/plain": [
-       "  0%|          | 0/118 [00:00<?, ?it/s]"
-      ]
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "/tmp/ipykernel_275368/4160231063.py:111: FutureWarning: The behavior of DataFrame concatenation with empty or all-NA entries is deprecated. In a future version, this will no longer exclude empty or all-NA columns when determining the result dtypes. To retain the old behavior, exclude the relevant entries before the concat operation.\n",
-      "  df = pd.concat([df, pd.DataFrame([data])], ignore_index=True)\n"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "========== SevenNet ==========\n"
-     ]
-    },
-    {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "bff0a28cba234f318bcfac953af5e451",
-       "version_major": 2,
-       "version_minor": 0
-      },
-      "text/plain": [
-       "  0%|          | 0/118 [00:00<?, ?it/s]"
-      ]
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "/tmp/ipykernel_275368/4160231063.py:111: FutureWarning: The behavior of DataFrame concatenation with empty or all-NA entries is deprecated. In a future version, this will no longer exclude empty or all-NA columns when determining the result dtypes. To retain the old behavior, exclude the relevant entries before the concat operation.\n",
-      "  df = pd.concat([df, pd.DataFrame([data])], ignore_index=True)\n",
-      "/tmp/ipykernel_275368/4160231063.py:108: ConstantInputWarning: An input array is constant; the correlation coefficient is not defined.\n",
-      "  \"spearman-attraction-energy\": stats.spearmanr(rs[:imine], es[:imine]).statistic,\n"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "========== EquiformerV2(OC22) ==========\n"
-     ]
-    },
-    {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "ed1abfe116eb46c79f1692f1081179a1",
-       "version_major": 2,
-       "version_minor": 0
-      },
-      "text/plain": [
-       "  0%|          | 0/118 [00:00<?, ?it/s]"
-      ]
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "/tmp/ipykernel_275368/4160231063.py:111: FutureWarning: The behavior of DataFrame concatenation with empty or all-NA entries is deprecated. In a future version, this will no longer exclude empty or all-NA columns when determining the result dtypes. To retain the old behavior, exclude the relevant entries before the concat operation.\n",
-      "  df = pd.concat([df, pd.DataFrame([data])], ignore_index=True)\n",
-      "/tmp/ipykernel_275368/4160231063.py:103: RuntimeWarning: invalid value encountered in scalar divide\n",
-      "  \"tortuosity\": etv / (abs(es[0] - es.min()) + (es[-1] - es.min())),\n",
-      "/tmp/ipykernel_275368/4160231063.py:107: ConstantInputWarning: An input array is constant; the correlation coefficient is not defined.\n",
-      "  \"spearman-repulsion-energy\": stats.spearmanr(rs[imine:], es[imine:]).statistic,\n",
-      "/tmp/ipykernel_275368/4160231063.py:108: ConstantInputWarning: An input array is constant; the correlation coefficient is not defined.\n",
-      "  \"spearman-attraction-energy\": stats.spearmanr(rs[:imine], es[:imine]).statistic,\n",
-      "/tmp/ipykernel_275368/4160231063.py:103: RuntimeWarning: divide by zero encountered in scalar divide\n",
-      "  \"tortuosity\": etv / (abs(es[0] - es.min()) + (es[-1] - es.min())),\n"
-     ]
-    },
-    {
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-      "  df = pd.concat([df, pd.DataFrame([data])], ignore_index=True)\n"
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-      "========== MACE-OFF(M) ==========\n"
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-      "  df = pd.concat([df, pd.DataFrame([data])], ignore_index=True)\n"
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-     "output_type": "stream",
-     "text": [
-      "========== ALIGNN ==========\n"
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-      "  df = pd.concat([df, pd.DataFrame([data])], ignore_index=True)\n",
-      "/tmp/ipykernel_275368/4160231063.py:108: ConstantInputWarning: An input array is constant; the correlation coefficient is not defined.\n",
-      "  \"spearman-attraction-energy\": stats.spearmanr(rs[:imine], es[:imine]).statistic,\n"
+      "/tmp/ipykernel_337193/1177231743.py:116: FutureWarning: The behavior of DataFrame concatenation with empty or all-NA entries is deprecated. In a future version, this will no longer exclude empty or all-NA columns when determining the result dtypes. To retain the old behavior, exclude the relevant entries before the concat operation.\n",
+      "  df = pd.concat([df, pd.DataFrame([data])], ignore_index=True)\n"
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    ],
@@ -3071,6 +2843,11 @@
     "    \n",
     "    model_name = model.name\n",
     "    \n",
+    "#     json_fpath = Path(REGISTRY[model_name][\"family\"]) / \"homonuclear-diatomics.json\"\n",
+    "    \n",
+    "#     if json_fpath.exists():\n",
+    "#         continue\n",
+    "    \n",
     "    print(f\"========== {model_name} ==========\")\n",
     "    \n",
     "    df = pd.DataFrame(columns=[\n",
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