Datasets:

InstaDeepAI
/

MLIPAudit-data

Languages:

Dataset card Files Files and versions

26.1 MB

Ctrl+K

Ctrl+K

4 contributors

History: 46 commits

lcolonn's picture

feat: rename villin reference file with _ref

0bf592f 2 months ago

.gitattributes

2.46 kB
initial commit about 1 year ago
README.md

360 Bytes
Create README.md (#3) about 1 year ago
bond_length_distribution.zip
Pickle imports
- No problematic imports detected
What is a pickle import?
2.34 kB
xet

Upload bond_length_distribution.zip (#14) 12 months ago
conformer_selection.zip
Pickle imports
- No problematic imports detected
What is a pickle import?
3.58 MB
xet

feat: add folmsbee to conformer selection (#17) 4 months ago
dihedral_scan.zip
Pickle imports
- No problematic imports detected
What is a pickle import?
3.09 MB
xet

Upload dihedral_scan.zip about 1 year ago
folding_stability.zip

509 kB
xet

feat: rename villin reference file with _ref 2 months ago
noncovalent_interactions.zip
Pickle imports
- No problematic imports detected
What is a pickle import?
3.01 MB
xet

Upload noncovalent_interactions.zip about 1 year ago
nudged_elastic_band.zip
Pickle imports
- No problematic imports detected
What is a pickle import?
90.8 kB
xet

Upload nudged_elastic_band.zip (#12) 12 months ago
nve_energy_conservation.zip
Pickle imports
- No problematic imports detected
What is a pickle import?
61.2 kB
xet

Upload nve_energy_conservation.zip (#20) 3 months ago
reactivity.zip
Pickle imports
- No problematic imports detected
What is a pickle import?
11.5 MB
xet

Upload reactivity.zip about 1 year ago
reference_geometry_stability.zip
Pickle imports
- No problematic imports detected
What is a pickle import?
87.9 kB
xet

feat: rename small molecule minimization -> reference geometry stability 10 months ago
ring_planarity.zip
Pickle imports
- No problematic imports detected
What is a pickle import?
2.49 kB
xet

Upload bond length, ring planarity and small molecule minimization (#13) 12 months ago
sampling.zip
Pickle imports
- No problematic imports detected
What is a pickle import?
405 kB
xet

update-biomolecules (#15) 10 months ago
scaling.zip
Pickle imports
- No problematic imports detected
What is a pickle import?
2.2 MB
xet

Upload scaling.zip about 1 year ago
solvent_radial_distribution.zip
Pickle imports
- No problematic imports detected
What is a pickle import?
82.9 kB
xet

Use equilibriated CCl4 (#23) 3 months ago
stability.zip
Pickle imports
- No problematic imports detected
What is a pickle import?
218 kB
xet

Upload stability.zip (#11) 12 months ago
tautomers.zip
Pickle imports
- No problematic imports detected
What is a pickle import?
1.28 MB
xet

Upload tautomers.zip about 1 year ago
water_radial_distribution.zip
Pickle imports
- No problematic imports detected
What is a pickle import?
46.9 kB
xet

Update molecular liquids (#22) 3 months ago