Hugging Face's logo

Datasets:
USTC-KnowledgeComputingLab
/
qmb-models

Size:
100M<n<1B
License:
Dataset card Files Community
hzhangxyz commited on
Commit
52742d7
·
verified ·
0 Parent(s):

Init commit.

Browse files
Files changed (46) hide show
  1. .gitattributes +2 -0
  2. BeH2.hdf5 +3 -0
  3. C2.hdf5 +3 -0
  4. C2H4O_24_38.FCIDUMP.gz +3 -0
  5. C2_12_56.FCIDUMP.gz +3 -0
  6. C6H6_30_216.FCIDUMP.gz +3 -0
  7. CH2.hdf5 +3 -0
  8. CH4.hdf5 +3 -0
  9. F2.hdf5 +3 -0
  10. FCIDUMP.json +12 -0
  11. Fe2S2_30_40.FCIDUMP.gz +3 -0
  12. Fe4S4_54_72.FCIDUMP.gz +3 -0
  13. FeMoCo_54_108.FCIDUMP.gz +3 -0
  14. H2.hdf5 +3 -0
  15. H2O.hdf5 +3 -0
  16. H2O_10_116.FCIDUMP.gz +3 -0
  17. H2O_10_48.FCIDUMP.gz +3 -0
  18. H2O_6-31G.hdf5 +3 -0
  19. H2S.hdf5 +3 -0
  20. H2_6-31G.hdf5 +3 -0
  21. H2_cc-pvdz.hdf5 +3 -0
  22. H2_cc-pvtz.hdf5 +3 -0
  23. H4O2.hdf5 +3 -0
  24. HCl.hdf5 +3 -0
  25. Li2O.hdf5 +3 -0
  26. LiCl.hdf5 +3 -0
  27. LiF.hdf5 +3 -0
  28. LiH.hdf5 +3 -0
  29. N2.hdf5 +3 -0
  30. N2_0.75.hdf5 +3 -0
  31. N2_0.9.hdf5 +3 -0
  32. N2_1.05.hdf5 +3 -0
  33. N2_1.2.hdf5 +3 -0
  34. N2_1.35.hdf5 +3 -0
  35. N2_1.5.hdf5 +3 -0
  36. N2_1.65.hdf5 +3 -0
  37. N2_1.8.hdf5 +3 -0
  38. N2_1.95.hdf5 +3 -0
  39. N2_14_56.FCIDUMP.gz +3 -0
  40. N2_2.1.hdf5 +3 -0
  41. N2_2.25.hdf5 +3 -0
  42. NH3.hdf5 +3 -0
  43. O2.hdf5 +3 -0
  44. PH3.hdf5 +3 -0
  45. Pcluster_114_146.FCIDUMP.gz +3 -0
  46. README.md +3 -0
.gitattributes ADDED
@@ -0,0 +1,2 @@
 
 
 
1
+ *.hdf5 filter=lfs diff=lfs merge=lfs -text
2
+ *.FCIDUMP.gz filter=lfs diff=lfs merge=lfs -text
BeH2.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:5e2eaac13efa9b048bffc637113966b7b06917edafd0dc3ff42facfef7ed5367
3
+ size 33964
C2.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:4c6ab96d088e12485ce426354dffaa0a0ca53daf8002c2a5753de28ded6f97b7
3
+ size 74763
C2H4O_24_38.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:e2a831daf406e3ee1ea62aff03c6ed4eba924d6a92a68b85364d61610aa4ad1b
3
+ size 213940
C2_12_56.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:7cb517b34bef7523109364a4a78c869437de543a7370979a9a3d938acf5efaf0
3
+ size 176277
C6H6_30_216.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:9ef6f0b3ff2428ab0e4a7eee7e315c15d42fa51147e8ec0a129fef7c2409916d
3
+ size 49315328
CH2.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:d1f8a11c908f875390aeff48d9dcb6fc43a3bfb39de36f9829e6662fb1f39876
3
+ size 33619
CH4.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:bf2719ec570b7e551785d1bab0fcf979c246361627e5c05b7a786a6ea9e400a2
3
+ size 60388
F2.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:de8b9e5e5c4ee236b68c99db5bb84545bb31e225c6bd316176d4de077a2443ba
3
+ size 81159
FCIDUMP.json ADDED
@@ -0,0 +1,12 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "C2_12_56": -75.7319583,
3
+ "C2H4O_24_38": -151.1230123257,
4
+ "C6H6_30_216": -231.5860191,
5
+ "Fe2S2_30_40": -116.6056091,
6
+ "Fe4S4_54_72": -327.239637,
7
+ "FeMoCo_54_108": null,
8
+ "H2O_10_48": -76.2417175576,
9
+ "H2O_10_116": -76.33766416831094,
10
+ "N2_14_56": -109.2800316377,
11
+ "Pcluster_114_146": -17492.218127
12
+ }
Fe2S2_30_40.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:821d868434ff42d400394fec066dbde52d7d8baef49324be0bbc28bf96b5044b
3
+ size 286931
Fe4S4_54_72.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:9a35a23bea86c00dd2ce9b644d75f1c7745b87cda92a029bad3b46f715a5326b
3
+ size 2863469
FeMoCo_54_108.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:bf4f006e04eb982515628778e37e12f243642f16d438b548477310e032eb964a
3
+ size 83450752
H2.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:de93c8db05b6bf2919d77c91c54aaff1e10960cd1c46db11315238373efaae06
3
+ size 21784
H2O.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:c52e3b155b6c798cf8f0ac0f57e40bc572f819be4a939c8f595cb2d6851e2e78
3
+ size 33850
H2O_10_116.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:cf035e4fd2da299028a25bdaa1fc202f6e5710468a6b7a9ccd2a0d0e56b036b2
3
+ size 8686636
H2O_10_48.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:e74f164571b00bf3fbe2179e8edb3047e1c948a42b8db4f96f5520fda33b5ce9
3
+ size 286188
H2O_6-31G.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:19fa33697e23b777ca575448145372c46ae0a427a00345b5e77d16897b32a25a
3
+ size 212866
H2S.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:e0440ac58963ac86e1c1eed160b92c32ca36d5cf607cc92098dfa110fc9478c0
3
+ size 109714
H2_6-31G.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:34a04d02f5efae947bf0a3dfcf9cbd20a92d9d6de677ad60ab4ab2da8c2acd07
3
+ size 21784
H2_cc-pvdz.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:c6c8ba6310b0b5b56df0fc089e515b2d3e65cac92f16aa398d1979707461dbc1
3
+ size 81353
H2_cc-pvtz.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:bf5b430b1221d9a57bc31e67325d967add1699df7dc539f4eac0b4d66901b995
3
+ size 4182102
H4O2.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:67037182a8e91f503f343dcf60c519bd06f01dc75f1e1923e7ebc199924d33ba
3
+ size 270963
HCl.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:bca7d7771a6e1afc024d4e2886db69e6883895bfc4f53b7c6a77f96bfc614c9e
3
+ size 75370
Li2O.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:fd57534d6436509af7a8eaaa606833b10443a9d570d25541216168f5900be847
3
+ size 1173609
LiCl.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:22f8ef51f5de78215795f4f1a6fc48822312b6169bd32330ba95018f79f34264
3
+ size 256093
LiF.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:6f5ff57db6e733aedee1ad578c7bc2a59facca64d74ca54fa013b9cdd5096526
3
+ size 75945
LiH.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:c6f64c16b1046fd26e51d3e3bbff4360bf805fce1506660ea609e395ca3d0408
3
+ size 26875
N2.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:4d6bbcd8a4d496911f04d4d792fb0c928f407743f66e53e2cb8396ad03506f64
3
+ size 78559
N2_0.75.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:ab2acfe9ff74be7d3b315e055f59ddb5e47733a614ef22297b390decd2834154
3
+ size 77892
N2_0.9.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:d3ebf781c242e5d73ff19fe93f756688dd8ae2faac5d5ff9cef66b0c5c11ab7f
3
+ size 78091
N2_1.05.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:268bb2d639be005ce646984c052b49feb5a1829d5481697c1df2a74253571768
3
+ size 81961
N2_1.2.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:c4dd546309145a744826722f49d10d3b1a0b15f9a2849693b9227fc7ce9a9fee
3
+ size 77875
N2_1.35.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:67aa5c6e7b4008296e368c804980c0da72f1991f23b7b8cf3e5afeabeab1088e
3
+ size 77655
N2_1.5.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:946d871559c3f3ab4ea5c26fa583c947416d610e4c4fe17cd967dbacf2a15e03
3
+ size 706424
N2_1.65.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:bbc11b9bd28f9028123f1148da62f5216fe618382cb729699695390e9b2726de
3
+ size 80683
N2_1.8.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:3939caa5cab475b3a4d54f960aa71334024ebbe7e95d458234e6345f25248057
3
+ size 81038
N2_1.95.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:82c988d0efed6edbc8fdf11ebaee15aeac72a4c7e92325561c4513ee809df245
3
+ size 80700
N2_14_56.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:837ceb80b089465eabb2a7fd602bca699649cb3274d46489631eabdb972f6779
3
+ size 174970
N2_2.1.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:f29e46d329c57201258b8523f64298c59c3671bf113694fd1e1c60dc56d575b8
3
+ size 80501
N2_2.25.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:8439db18ef6276faaab2d1a44ea02ccc8388c92023584d03ebab1d457e9faf15
3
+ size 80494
NH3.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:2617785bb4f7a666bf533303fcd3c0f0576fb7da2b4f8e1597a220b4d0b8a1b6
3
+ size 44980
O2.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:cf8e8af891f04f869f73af5a61f18bb93da2903a2801228840e4bfd0c445ef83
3
+ size 81258
PH3.hdf5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:a96ea770cb71f0702a50495a3f0e1444eeae682ba03bf2ac36e20f953ee3b15c
3
+ size 140402
Pcluster_114_146.FCIDUMP.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:76615a977f629cd2c878e6346e74766452b6083dde999579614214412d9fc21e
3
+ size 37193896
README.md ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ # QMB Models
2
+
3
+ This repository contains several physical/chemical models.