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Datasets:
InstaDeepAI
/
MLIPAudit-data
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InstaDeep Ltd
431
Languages:
English
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Files
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xet
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24
main
MLIPAudit-data
26.1 MB
4 contributors
History:
46 commits
lcolonn
fix: villin pdb file name (
#24
)
f1055da
about 3 hours ago
.gitattributes
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2.46 kB
initial commit
about 1 year ago
README.md
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360 Bytes
Create README.md (#3)
12 months ago
bond_length_distribution.zip
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2.34 kB
xet
Upload bond_length_distribution.zip (#14)
10 months ago
conformer_selection.zip
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3.58 MB
xet
feat: add folmsbee to conformer selection (#17)
2 months ago
dihedral_scan.zip
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3.09 MB
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12 months ago
folding_stability.zip
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509 kB
LFS
fix: villin pdb file name (#24)
about 3 hours ago
noncovalent_interactions.zip
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3.01 MB
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11 months ago
nudged_elastic_band.zip
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90.8 kB
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Upload nudged_elastic_band.zip (#12)
10 months ago
nve_energy_conservation.zip
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61.2 kB
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Upload nve_energy_conservation.zip (#20)
about 1 month ago
reactivity.zip
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11.5 MB
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Upload reactivity.zip
11 months ago
reference_geometry_stability.zip
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87.9 kB
xet
feat: rename small molecule minimization -> reference geometry stability
8 months ago
ring_planarity.zip
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2.49 kB
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Upload bond length, ring planarity and small molecule minimization (#13)
10 months ago
sampling.zip
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405 kB
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update-biomolecules (#15)
8 months ago
scaling.zip
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2.2 MB
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11 months ago
solvent_radial_distribution.zip
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82.9 kB
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Use equilibriated CCl4 (#23)
18 days ago
stability.zip
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218 kB
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Upload stability.zip (#11)
10 months ago
tautomers.zip
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1.28 MB
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Upload tautomers.zip
11 months ago
water_radial_distribution.zip
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46.9 kB
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Update molecular liquids (#22)
18 days ago
