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update model tasks in registry

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Files changed (6) hide show
  1. mlip_arena/models/registry.yaml +3 -0
  2. mlip_arena/tasks/combustion/alignn/hydrogen.json +1 -1
  3. mlip_arena/tasks/combustion/chgnet/hydrogen.json +1 -1
  4. mlip_arena/tasks/combustion/escn/hydrogen.json +1 -1
  5. mlip_arena/tasks/combustion/m3gnet/hydrogen.json +1 -1
  6. mlip_arena/tasks/combustion/sevennet/hydrogen.json +1 -1
mlip_arena/models/registry.yaml CHANGED
@@ -51,6 +51,7 @@ M3GNet:
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  - atomind/mptrj
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  gpu-tasks:
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  - homonuclear-diatomics
 
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  github: https://github.com/materialsvirtuallab/matgl
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  doi: https://doi.org/10.1038/s43588-022-00349-3
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  prediction: EFS
@@ -143,6 +144,7 @@ ALIGNN:
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  - atomind/mptrj
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  gpu-tasks:
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  - homonuclear-diatomics
 
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  prediction: EFS
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  nvt: true
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  npt: true
@@ -163,6 +165,7 @@ SevenNet:
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  - qmof
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  gpu-tasks:
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  - homonuclear-diatomics
 
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  github: https://github.com/MDIL-SNU/SevenNet
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  doi: https://doi.org/10.1021/acs.jctc.4c00190
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  date:
 
51
  - atomind/mptrj
52
  gpu-tasks:
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  - homonuclear-diatomics
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+ - combustion
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  github: https://github.com/materialsvirtuallab/matgl
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  doi: https://doi.org/10.1038/s43588-022-00349-3
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  prediction: EFS
 
144
  - atomind/mptrj
145
  gpu-tasks:
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  - homonuclear-diatomics
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+ - combustion
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  prediction: EFS
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  nvt: true
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  npt: true
 
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  - qmof
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  gpu-tasks:
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  - homonuclear-diatomics
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+ - combustion
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  github: https://github.com/MDIL-SNU/SevenNet
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  doi: https://doi.org/10.1021/acs.jctc.4c00190
171
  date:
mlip_arena/tasks/combustion/alignn/hydrogen.json CHANGED
@@ -1 +1 @@
1
- [{"formula":"H256O128","reaction":"hydrogen","method":"ALIGNN","natoms":384,"total_time_seconds":6164.61108,"total_steps":5000,"target_steps":2000000,"steps_per_second":0.8110811753,"seconds_per_step":1.232922216,"timesteps":[999,1999,2999,3999,4999,5999,6998],"nproducts":[3,1,3,1,3,1,1],"temperatures":[313.0468146165,301.8534691837,310.4575158955,313.9334209657,320.7933195045,323.9382054092,331.8809755899],"pressures":[],"seconds_per_step_per_atom":0.0032107349}]
 
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+ [{"formula":"H256O128","reaction":"hydrogen","method":"ALIGNN","natoms":384,"total_time_seconds":6164.61108,"total_steps":5000,"target_steps":2000000,"steps_per_second":0.8110811753,"seconds_per_step":1.232922216,"timesteps":[999,1999,2999,3999,4999,5999,6998,7997],"nproducts":[3,1,3,1,3,1,1,5],"temperatures":[313.0468146165,301.8534691837,310.4575158955,313.9334209657,320.7933195045,323.9382054092,331.8809755899,322.2083052805],"pressures":[],"seconds_per_step_per_atom":0.0032107349}]
mlip_arena/tasks/combustion/chgnet/hydrogen.json CHANGED
@@ -1 +1 @@
1
- [{"formula":"H256O128","reaction":"hydrogen","method":"CHGNet","natoms":384,"total_time_seconds":45166.855308,"total_steps":290000,"target_steps":2000000,"steps_per_second":6.4206373905,"seconds_per_step":0.1557477769,"timesteps":[999,1999,2999,3999,4999,5999,6999,7999,8999,9999,10999,11999,12999,13999,14999,15999,16999,17999,18999,19999,20999,21999,22999,23999,24999,25999,26999,27999,28999,29999,30999,31999,32999,33999,34999,35999,36999,37999,38999,39999,40998,41998,42998,43998,44998,45998,46998,47998,48998,49998,50998,51998,52998,53998,54998,55998,56998,57998,58998,59998,60998,61998,62998,63998,64998,65998,66998,67998,68998,69998,70998,71998,72998,73998,74998,75998,76998,77998,78998,79998,80998,81998,82997,83997,84997,85997,86997,87997,88997,89997,90997,91997,92997,93997,94997,95997,96997,97997,98997,99997,100997,101997,102997,103997,104997,105997,106997,107997,108997,109997,110997,111997,112997,113997,114997,115997,116997,117997,118997,119997,120997,121997,122996,123996,124996,125996,126996,127996,128996,129996,130996,131996,132996,133996,134996,135996,136996,137996,138996,139996,140996,141996,142996,143996,144996,145996,146996,147996,148996,149996,150996,151996,152996,153996,154996,155996,156996,157996,158996,159996,160995,161995,162995,163995,164995,165995,166995,167995,168995,169995,170995,171995,172995,173995,174995,175995,176995,177995,178995,179995,180995,181995,182995,183995,184995,185995,186995,187995,188995,189995,190995,191995,192995,193995,194995,195995,196995,197995,198995,199995,200995,201995,202995,203995,204995,205995,206995,207994,208994,209994,210994,211994,212994,213994,214994,215994,216994,217994,218994,219994,220994,221994,222994,223994,224994,225994,226994,227994,228994,229994,230994,231994,232994,233994,234994,235994,236994,237994,238993,239993,240993,241993,242993,243993,244993,245993,246993,247993,248993,249993,250993,251993,252993,253993,254993,255993,256993,257993,258993,259993,260993,261993,262993,263993,264993,265993,266993,267992,268992,269992,270992,271992,272992,273992,274992,275992,276992,277992,278992,279992,280992,281992,282992,283992,284992,285992,286992,287992,288992,289992,290992,291992,292992,293992,294992,295992,296992,297992],"nproducts":[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,2,2,2,2,2,2,2,2,2,2,3,2,2,3,2,2,3,4,4,4,4,4,4,5,6,6,6,6,7,7,7,6,6,6,6,6,6,6,6,6,7,8,8,9,8,8,8,9,8,7,8,8,8,9,10,10,13,13,13,13,12,12,12,12,12,12,12,11,12,12,13,12,13,12,13,12,12,12,12,12,13,13,12,12,12,13,12,12,12,14,14,15,15,16,16,16,19,20,19,20,21,23,24,24,26,27,29,30,30,31,32,32,32,34,34,34,35,36,36,36,36,36,37,36,36,39,40,39,40,40,40,41,40,41,40,40,40,40,40,40,40,40,40,40,40,40,40,40,40,40,40,40,40,40,39,40,40,39,40,40,40,40,41,40,39,40,40,40,39,40,40,40,40,40,40,41,41,40,40,40,40,40,41,40,40,40],"temperatures":[320.894640339,330.0580312749,312.5184535283,297.0096591849,318.9622748059,294.1133651832,335.0567601048,340.9913931381,361.108055322,341.5113227087,349.5400393164,338.9894851104,351.8091886277,359.8059191316,379.1760451212,377.680486901,367.5833436879,364.1090606034,394.334886932,407.5577715376,396.6642996576,411.4238020251,369.0251205084,364.9241355357,375.72407981,417.7418598106,378.4918277733,415.9247297861,444.014440563,430.8706433954,446.5447209093,426.7247261869,403.1678884548,463.5421718967,440.2203521289,442.3330092133,453.935618185,472.3935210233,443.6099583752,481.0236780405,462.9973881175,450.3288394279,483.3954880795,440.971878962,472.3267049842,450.2453763259,453.8268545117,498.311769143,474.0552152173,497.7715310154,484.696853851,488.1329184808,506.7599888887,491.0137978562,524.5882373504,499.8942247977,515.3217621762,571.82914913,610.9708692226,581.0187648229,552.3090172425,503.964710724,529.9753144416,565.7179047223,526.1674768943,575.8404932445,547.6322633634,519.6690174456,564.9716929283,612.8052822757,579.2214042808,620.250138166,623.9902505709,576.4615350104,592.3713069756,643.6480021391,616.0249032405,676.5173318656,688.9910869222,644.244372246,612.7276797684,593.2913309968,605.6295587862,671.1749610647,656.7541998741,629.9979425869,710.5462742461,664.3476103415,643.329780187,685.8468813753,665.2000627526,666.9913860774,701.0194422688,690.0386398861,637.8403096223,657.2087945322,675.507754438,706.1931028319,751.6500345533,688.2180694081,769.0765272884,732.1946134232,747.5172792549,687.0809644983,622.8782389666,734.0018112518,706.8457427813,751.5146953222,748.6327233429,680.6304107712,707.557341266,784.9878717091,744.1247876641,771.8088020561,741.41639195,742.6138104578,782.7649185595,722.8085135963,780.1827732064,798.4863850572,814.7386417019,775.9033964486,828.5134410783,788.9222024052,710.5297791312,824.0392605057,814.2059147794,839.9631751204,859.1089578474,838.104882606,861.9813881866,827.1304857078,808.941086724,791.7937402055,857.8878870451,853.8689238937,796.6805804561,898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mlip_arena/tasks/combustion/escn/hydrogen.json CHANGED
@@ -1 +1 @@
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mlip_arena/tasks/combustion/m3gnet/hydrogen.json CHANGED
@@ -1 +1 @@
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