InstaDeepAI/MLIPAudit-data
Overview This dataset contains the input data necessary to run benchmarks with the package mlipaudit. Contributing If adding a new data file for a new benchmark, you must follow the convention that the input datafile be a zip file that has the same name as your benchmark.
Add inference_speed.zip (repack/rename of scaling dataset) (#28)
Remove orphaned sampling.zip (data merged into folding_stability.zip) (#27)
Update folding_stability.zip: villin + shared sampling data (flat layout) (#26)
feat: add reference unsolvated villin (#25)
fix: villin pdb file name (#24)
Use equilibriated CCl4 (#23)
Update molecular liquids (#22)
Upload nve_energy_conservation.zip (#20)
Upload folding_stability.zip (#19)
feat: add folmsbee to conformer selection (#17)
feat: rename small molecule minimization -> reference geometry stability
update-biomolecules (#15)
Upload sampling.zip
Upload nudged_elastic_band.zip (#12)
Upload bond_length_distribution.zip (#14)
Upload folding_stability.zip (#10)
Upload stability.zip (#11)
Upload bond length, ring planarity and small molecule minimization (#13)
Upload tautomers.zip
Upload tautomers.zip
Upload sampling.zip (#6)
Upload noncovalent_interactions.zip
Upload scaling.zip
Upload stability.zip
Upload reactivity.zip
Upload solvent_radial_distribution.zip
Upload water_radial_distribution.zip
Upload bond_length_distribution.zip
Upload noncovalent_interactions.zip (#5)
Upload folding_stability.zip
Upload folding_stability.zip
Delete folding.zip
Update small_mole_min.zip
Upload small_molecule_minimization.zip
Upload folding.zip
Upload ring_planarity.zip
Upload folding.zip
Upload tautomers.zip
Upload tautomers.zip
Upload dihedral_scan.zip
Delete dihedral_scan.zip
Upload conformer_selection.zip
Delete conformer_selection.zip
Upload dihedral_scan.zip
Rename small_molecule_conformer_selection.zip to conformer_selection.zip
Upload dihedral_scan.zip (#4)
Create README.md (#3)
Upload small_molecule_conformer_selection.zip
Upload small_molecule_conformer_selection.zip
initial commit