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openmm
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spice-dataset
A collection of QM data for training potential functions
MIT License
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6
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Energy preprocessing for model training
#104
TommyDzh
closed
1 month ago
5
Large gradient errors in some clusters
#103
njzjz
opened
2 months ago
3
Updated README with doi for 2.0.1
#102
peastman
closed
2 months ago
0
Preserving Atom Indexing with RDkit?
#101
benf549
closed
2 months ago
2
Make downloader more robust
#100
peastman
closed
2 months ago
0
Remove molecules with broken bonds
#99
peastman
closed
2 months ago
0
Create test dataset
#98
peastman
closed
2 months ago
0
Updated README for 2.0
#97
peastman
closed
3 months ago
0
Submission script accepts multiple input files
#96
peastman
closed
3 months ago
0
Server may have something wrong
#95
wzy461143268
opened
4 months ago
2
Gradient sign
#94
nec4
closed
4 months ago
5
Updated downloader configuration for SPICE 2
#93
peastman
closed
4 months ago
0
Additions for version 3
#92
peastman
opened
4 months ago
3
Created script for rerunning bad calculations
#91
peastman
closed
5 months ago
0
More PubChem molecules
#90
peastman
closed
5 months ago
0
Explore various dataset generation strategies on simplified chemical space
#89
jchodera
opened
6 months ago
4
Charged molecules in PubChem subset and probably wrong version of psi4
#88
KuzmaKhrabrov
closed
7 months ago
6
Metalloproteins
#87
peastman
opened
8 months ago
0
Downloader supports B and Si
#86
peastman
closed
8 months ago
0
Created scripts for submitting datasets
#85
peastman
closed
8 months ago
0
Updated downloader script for new qcportal API
#84
peastman
closed
8 months ago
0
Unit of the observables
#83
rhythmswing
closed
9 months ago
4
How to submit calculatons
#82
peastman
closed
8 months ago
34
Ligand Expo molecules
#81
peastman
opened
9 months ago
4
Updated doi for 1.1.4
#79
peastman
closed
10 months ago
0
Solvated PubChem molecules
#78
peastman
closed
10 months ago
0
Account for inconsistency in naming of data fields
#77
peastman
closed
10 months ago
0
Mayer and Wiberg-Lowdin bond-indices missing from some subsets
#76
IgnacioJPickering
closed
10 months ago
10
Can't download dataset with downloader.py script
#75
IgnacioJPickering
closed
11 months ago
3
Added instructions for generating new data
#74
peastman
closed
11 months ago
0
Use barostat when generating water clusters
#73
peastman
closed
11 months ago
1
Ligand amino acid pairs
#72
peastman
closed
10 months ago
12
PubChem molecules containing boron and silicon
#71
peastman
closed
10 months ago
14
Water clusters
#70
peastman
closed
12 months ago
5
Updated paper reference
#69
peastman
closed
1 year ago
0
Update citation?
#68
jchodera
closed
1 year ago
1
Additions for version 2
#67
peastman
closed
3 months ago
68
Updated DOI for 1.1.3
#66
peastman
closed
1 year ago
0
[WIP] Scripts to create pretraining dataset
#65
peastman
opened
1 year ago
8
Pretraining dataset
#64
peastman
opened
1 year ago
2
The instances of ('H', 0) shown in SPICE paper seem unusually low
#63
AndChenCM
closed
1 year ago
2
Dataset for new batch of molecular structures
#62
JoshRackers
closed
11 months ago
7
MBIS valence widths
#61
JoshRackers
closed
1 year ago
5
Weirdly small DFT total energies in SPICE dipeptide dataset
#60
CanisW
closed
3 months ago
43
some dimers have reverse orders of SMILES
#59
njzjz
closed
1 year ago
2
Citation of protein fragment dataset
#58
davkovacs
closed
1 year ago
4
Updated DOI for 1.1.2
#57
peastman
closed
1 year ago
0
Downloader stores energies in double precision
#56
peastman
closed
1 year ago
0
Store energies as float64 in HDF5 file
#55
jchodera
closed
1 year ago
11
Reproducing SPICE DFT values
#54
davkovacs
closed
1 year ago
11
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