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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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Weirdly small DFT total energies in SPICE dipeptide dataset
#60
CanisW
closed
6 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
Updated README with Zenodo link
#53
peastman
closed
1 year ago
0
Filename collisions on osx hfs+ filesystem
#52
jchodera
opened
1 year ago
3
openff-default spec downloader
#51
pavankum
closed
1 year ago
4
Cannot reproduce wB97M-D3(BJ) energies and forces
#50
pablo-unzueta
closed
1 year ago
14
SPICE does not appear in the 'machine learning' collection on QCArchive
#49
leifjacobson
opened
2 years ago
2
About 150 conformations are missing key `mbis_charges`
#48
leifjacobson
opened
2 years ago
3
Ensure downloader selects the correct level of theory
#47
peastman
closed
2 years ago
2
Update spec
#46
pavankum
closed
2 years ago
3
Simulating with trained models
#45
peastman
opened
2 years ago
19
downloader.py sets method and basis non-deterministically
#44
leifjacobson
closed
2 years ago
10
Added instructions on citing the dataset
#43
peastman
closed
2 years ago
7
Charges are missing
#42
raimis
opened
2 years ago
8
Downloader skips samples with very large forces
#41
peastman
closed
2 years ago
0
Add filtering of high-force/energy to HDF5 file downloader
#40
jchodera
closed
2 years ago
1
Also add QM energies with 'default' OpenFF compute spec?
#39
jchodera
closed
2 years ago
12
Add molecules that provide coverage of post-translational modifications of proteins
#38
jchodera
opened
2 years ago
4
Added README
#37
peastman
closed
2 years ago
3
Store units as attributes in the HDF5 file
#36
peastman
closed
2 years ago
0
More data to improve accuracy
#35
peastman
opened
2 years ago
5
Update README
#34
jchodera
closed
2 years ago
2
unit system?
#33
yuanqing-wang
closed
2 years ago
8
Samples with extremely large forces
#32
raimis
closed
2 years ago
4
Fix errors caused by names containing /
#31
peastman
closed
2 years ago
0
Incorrect HDF5 layout when a SMILES contains `/`
#30
raimis
closed
2 years ago
14
Improved calculation of formation energy
#29
peastman
closed
2 years ago
0
Incorrect calculation of the formation energy
#28
raimis
closed
2 years ago
11
Updated list of datasets for downloader
#27
peastman
closed
2 years ago
0
Added subset containing ion pairs
#26
peastman
closed
2 years ago
2
Downloader computes formation energy
#25
peastman
closed
2 years ago
0
Training models on SPICE
#24
peastman
closed
2 years ago
18
Include variants with different protonation and tautomeric states
#23
jchodera
closed
2 years ago
0
Created downloader script
#22
peastman
closed
2 years ago
0
How to organize and distribute data
#21
peastman
closed
2 years ago
15
Update README.md
#20
pavankum
closed
2 years ago
4
Add a "How to cite" section to README?
#19
jchodera
opened
2 years ago
2
Add info to README.md on how to download Spice dataset?
#18
jchodera
closed
2 years ago
1
What element coverage does the SPICE dataset provide?
#17
jchodera
closed
2 years ago
4
How to correctly parse the SMILES of the PubChem dataset?
#16
raimis
closed
2 years ago
3
Added README for PubChem molecules
#15
peastman
closed
2 years ago
0
Rename repository
#14
peastman
closed
2 years ago
7
Created conformations for DES monomers
#13
peastman
closed
2 years ago
2
What molecules to include in version 2 (tripeptides)
#12
cing
closed
1 year ago
2
Coordinate running calculations
#11
peastman
closed
2 years ago
139
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