Issues
- 4
Obtaining atomic formal charges
#109 opened by JSLJ23 - 2
Reference Energy for Isolated Iodine
#107 opened by jhmlam - 2
Data missing for entry `54X VAL` in spice 2.0.1
#106 opened by leifjacobson - 6
Large DFT forces and strange geometries
#105 opened by jharrymoore - 5
Energy preprocessing for model training
#104 opened by TommyDzh - 3
Large gradient errors in some clusters
#103 opened by njzjz - 0
Remove molecules with broken bonds
#99 opened by peastman - 2
Preserving Atom Indexing with RDkit?
#101 opened by benf549 - 43
- 68
Additions for version 2
#67 opened by peastman - 3
Additions for version 3
#92 opened by peastman - 2
Server may have something wrong
#95 opened by wzy461143268 - 5
Gradient sign
#94 opened by nec4 - 4
- 6
- 0
Metalloproteins
#87 opened by peastman - 34
How to submit calculatons
#82 opened by peastman - 4
Unit of the observables
#83 opened by rhythmswing - 10
- 3
- 7
Dataset for new batch of molecular structures
#62 opened by JoshRackers - 1
Update citation?
#68 opened by jchodera - 2
Pretraining dataset
#64 opened by peastman - 2
- 19
Simulating with trained models
#45 opened by peastman - 8
Charges are missing
#42 opened by raimis - 4
Citation of protein fragment dataset
#58 opened by davkovacs - 5
MBIS valence widths
#61 opened by JoshRackers - 2
some dimers have reverse orders of SMILES
#59 opened by njzjz - 11
Store energies as float64 in HDF5 file
#55 opened by jchodera - 11
Reproducing SPICE DFT values
#54 opened by davkovacs - 3
Filename collisions on osx hfs+ filesystem
#52 opened by jchodera - 14
- 5
More data to improve accuracy
#35 opened by peastman - 12
- 15
How to organize and distribute data
#21 opened by peastman - 8
unit system?
#33 opened by yuanqing-wang - 2
- 3
- 10
- 4
Add molecules that provide coverage of post-translational modifications of proteins
#38 opened by jchodera - 1
- 2
Add a "How to cite" section to README?
#19 opened by jchodera - 18
Training models on SPICE
#24 opened by peastman - 4
Samples with extremely large forces
#32 opened by raimis - 2
Update README
#34 opened by jchodera - 1
- 0
- 14
Incorrect HDF5 layout when a SMILES contains `/`
#30 opened by raimis - 11
Incorrect calculation of the formation energy
#28 opened by raimis