Hugging Face's logo

Datasets:
AngstromAI
/
maceoff_24_preprocessed

Dataset card Files
xet
 Community
jharrymoore commited on
Commit
64ab340
·
verified ·
1 Parent(s): 4af47df

Add files using upload-large-folder tool

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. .gitattributes +2 -0
  2. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_0.h5 +3 -0
  3. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_1.h5 +3 -0
  4. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_11.h5 +3 -0
  5. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_12.h5 +3 -0
  6. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_14.h5 +3 -0
  7. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_15.h5 +3 -0
  8. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_16.h5 +3 -0
  9. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_17.h5 +3 -0
  10. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_18.h5 +3 -0
  11. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_19.h5 +3 -0
  12. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_2.h5 +3 -0
  13. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_21.h5 +3 -0
  14. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_22.h5 +3 -0
  15. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_23.h5 +3 -0
  16. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_24.h5 +3 -0
  17. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_25.h5 +3 -0
  18. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_4.h5 +3 -0
  19. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_5.h5 +3 -0
  20. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_6.h5 +3 -0
  21. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_8.h5 +3 -0
  22. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_9.h5 +3 -0
  23. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_0.h5 +3 -0
  24. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_1.h5 +3 -0
  25. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_10.h5 +3 -0
  26. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_11.h5 +3 -0
  27. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_12.h5 +3 -0
  28. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_13.h5 +3 -0
  29. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_14.h5 +3 -0
  30. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_15.h5 +3 -0
  31. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_16.h5 +3 -0
  32. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_17.h5 +3 -0
  33. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_18.h5 +3 -0
  34. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_19.h5 +3 -0
  35. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_2.h5 +3 -0
  36. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_20.h5 +3 -0
  37. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_21.h5 +3 -0
  38. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_22.h5 +3 -0
  39. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_23.h5 +3 -0
  40. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_24.h5 +3 -0
  41. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_25.h5 +3 -0
  42. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_3.h5 +3 -0
  43. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_4.h5 +3 -0
  44. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_5.h5 +3 -0
  45. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_6.h5 +3 -0
  46. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_7.h5 +3 -0
  47. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_8.h5 +3 -0
  48. spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_9.h5 +3 -0
  49. spice_2_full_o10_softcore_no_zwitterions/processed/train/train_0.h5 +3 -0
  50. spice_2_full_o10_softcore_no_zwitterions/processed/train/train_11.h5 +3 -0
.gitattributes CHANGED
@@ -57,3 +57,5 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
57
  # Video files - compressed
58
  *.mp4 filter=lfs diff=lfs merge=lfs -text
59
  *.webm filter=lfs diff=lfs merge=lfs -text
 
 
 
57
  # Video files - compressed
58
  *.mp4 filter=lfs diff=lfs merge=lfs -text
59
  *.webm filter=lfs diff=lfs merge=lfs -text
60
+ spice_2_full_o10_softcore_no_zwitterions/test.xyz filter=lfs diff=lfs merge=lfs -text
61
+ spice_2_full_o10_softcore_no_zwitterions/val.xyz filter=lfs diff=lfs merge=lfs -text
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_0.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:d84d698085b8768d47ac1d62be4371f5d7cafb2ec4edcdf132e67efec2d242f7
3
+ size 3063136
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_1.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:2aace53ec5718fe106a3b57b672e717b2c3c6da00373059a58980544ebb376a0
3
+ size 3141048
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_11.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:c8742d34e0dfffb580ce008e991606b2387ef482268320ec46e3fbadaf88ad19
3
+ size 3077064
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_12.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:b1a964ff48d4eed8048219fd57fd690fa0b97c3cdcb3891292fd689738c27084
3
+ size 3118024
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_14.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:d9aebf8cd0a50544934e2e8f6b71d836b72a65b6896acd83777185d5f006ef0a
3
+ size 3126616
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_15.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:e7be3388a94a233db255655894888009e2cf7a34be0cc13c8f421c7075040fd3
3
+ size 3195744
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_16.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:c91ba42211075c18772933a2264d7110d88dea957ceae797c7c1dbaaaa3dfbcd
3
+ size 3013552
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_17.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:5c00c9840ad53c88bcb55f7a375d743c14bd598adf6f1418de715f766d542cde
3
+ size 3058608
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_18.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:6b4b7816df18100c24b42e071a8fe91c0f23984c04d96853e27375583583a81b
3
+ size 3054760
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_19.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:7b07b1efd92cd066171d37670205f25f3e82d3952064ac8dbdc73f13ff280761
3
+ size 2989296
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_2.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:3a5986fe4e15e95debc49f7fe196575515af2c99c670c868a6683bedc5e9d3db
3
+ size 3014352
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_21.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:78979b58425d8297cc43be5e30ac6f729b14b13faf837fc317aaeba109b14ae4
3
+ size 2993560
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_22.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:7837b86db59366d00895254b9bd4b4eeb740b001d29b4c1d176a647fa38ab7f0
3
+ size 2941784
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_23.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:5e279a1b156c6a0c74c27b379fbe213aa740662d2720a5322e512e1f1fa3bef3
3
+ size 2980832
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_24.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:5bf3fd682b85fef5ded0436d324c52b5dd783a154df89b3728e8ba6c65a2d568
3
+ size 3120216
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_25.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:5c439788b513ded3c39181dee37f9c0e3baf1b07a0050d0be11872794e909915
3
+ size 3243112
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_4.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:357f7e5c483a0e37f2f7206f4720fcbbd73a88b78de2ef2b2f05b667aba9b129
3
+ size 3124720
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_5.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:ade1ec3162d76b49daf9fc0f0db8325e5308e919186b2c239970d63a3fb4cf96
3
+ size 3069568
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_6.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:e1a9dbec8b084705a8da299e66f961598a0346913d7437034b7ae91a32d4defb
3
+ size 3075512
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_8.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:0b1ced77024911cf6699af7210491ea13ef8d0aee5b57a66e7d30f225356c1bb
3
+ size 3048808
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_DES370K_Single_Points_Dataset_v1.0_Default/SPICE_DES370K_Single_Points_Dataset_v1.0_Default_9.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:5fbb0c5fa1739a76d8155123393004cec9e4de77f936ba6231488be1cc8ce6b0
3
+ size 3110280
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_0.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:bf5825bb99658ebdc33fbd66ba7cf4e2c08d50d8ffdd78eb06be0ee7dfbba62a
3
+ size 1417368
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_1.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:ed96ff0f87f5e1a2e7d2d9ec51e066c87d284b788e8d21f92f4335d7098381e8
3
+ size 1406000
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_10.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:6734dd5a89d3186e2dff0bb782584965c2ec963dd5ae07618439ed2d6cb6eb12
3
+ size 1328816
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_11.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:2aba28a2fd1f23aa0559985653c481093973fbfdae42a24b1e122c679aedca43
3
+ size 1384344
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_12.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:715639e68dd320c63ea500725e0e0ddf293e95e6ead1d55173d1726ccdf1da6c
3
+ size 1373424
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_13.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:08ae4a9a11f3150cab98798cb78d973bb89618094d948d2e549fc16f16e103c2
3
+ size 1271288
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_14.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:f94ebf05949b46db5354111b4bf2e4c97242240d9bc8a5c0bd1777437f24a25a
3
+ size 1340912
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_15.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:7f81f56a2076e3828be9924468673cfcce34bcbbfb464ac61653aa026cd91f60
3
+ size 1408800
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_16.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:8490cc3f14b654813119fe8c14ea90ac0b947f95b3a00929ac3ced04fd538169
3
+ size 1420760
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_17.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:627003c8387d43fd85ac8632036f8cec7ab90e57816df4106ab0534a2c878124
3
+ size 1352112
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_18.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:db79248309e4892595425e68de6471b71dd7a4b3b13384f963be91170b5b76d7
3
+ size 1419520
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_19.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:0a3b8eefe6e83a25c6357fcc08bc9e0ba5505c4b36bab9155d5818a9a47d6f42
3
+ size 1371600
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_2.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:f84670f48cc86965a90d83f903b5845b7cade9ce3a4d162452597ecb3b08032a
3
+ size 1332544
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_20.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:29c50eb7c990957365583086d7f45d00288689c431e690680b901f885711d326
3
+ size 1445528
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_21.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:1f3f63b67c6e50efe677bcd74f81da23af8881ea2ddfad602d3dfe1d4c4b773d
3
+ size 1369560
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_22.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:d7b4d7aec362b43755a92be28b233ffa8d69fd25d866c9aecfac6a72cee9e7db
3
+ size 1451608
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_23.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:15511d3750ab7da9ff858a66e02aceb0a5180932018d069164596f1c4aedb973
3
+ size 1379344
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_24.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:1e3744255259778686822ef707e4105b5efef30b34bbd3e8d153fa359c34e811
3
+ size 1462240
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_25.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:1cb1cd94160ee3622dfd51b661baf0dad2070842fc0d1286ff1c7692b2ebf135
3
+ size 1433080
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_3.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:d1fbf039f7c4054ff393dcbdca6add22e1dcab76cf9850f535c27419b45b800c
3
+ size 1298768
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_4.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:5f2118f527a90db929801be39275ad2f69a7d5eba26c4b8ae32699c79cf36c21
3
+ size 1275632
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_5.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:1693e6a33ae0cfb261b607e9294e0d3a20e0f2dedf3ab60d0985f558ae08c5b1
3
+ size 1336232
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_6.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:16bb98d752976d0b943ecae0c8e8079c862ca27e353f7135c54c3d5b8c79b8f4
3
+ size 1323600
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_7.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:2238fa67324e5c98a9439eb26c3d7192035f2a29fcff08060a367d3c752dd711
3
+ size 1383208
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_8.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:d66206c3acc6ad5d689877f2a62481beb5501028e1b067c9afd6f9bc66e0b484
3
+ size 1277528
spice_2_full_o10_softcore_no_zwitterions/processed/test/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default/SPICE_PubChem_Set_5_Single_Points_Dataset_v1.3_Default_9.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:ea916599e7fca5097f8b434b697e2f4b319848bd77a99b5b48d74befdd460842
3
+ size 1330544
spice_2_full_o10_softcore_no_zwitterions/processed/train/train_0.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:b4474ad487f5c2a12cfc7a6fa95c7201569c538ec1d7e223cbab4bc8d4bf098f
3
+ size 315096114
spice_2_full_o10_softcore_no_zwitterions/processed/train/train_11.h5 ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:544a3013589504e46cfa1478d69d757c1cd77003599bdf758dcc67191a23e2b5
3
+ size 315159177