Jul 30 09:18 Add inference_speed.zip (repack/rename of scaling dataset) (#28 ) - Add inference_speed.zip (repack/rename of scaling dataset) (1e00b9bbc3c30d3c7a049f4b83f2d9a4a98a5266) 08:58 Remove orphaned sampling.zip (data merged into folding_stability.zip) (#27 ) - Remove orphaned sampling.zip (data merged into folding_stability.zip) (d68a4a4c77e3540d1748bb754a7313dc0cf964b8) 08:38 Update folding_stability.zip: villin + shared sampling data (flat layout) (#26 ) - Update folding_stability.zip: villin + shared sampling data (flat layout) (db8ccc2b3a6e76a9a4ef482b9822d4b2e85cba26) Jul 27 15:32 feat: add reference unsolvated villin (#25 ) - feat: add unsolvated villin pdb (6c8c196f8ea854d83c7b4e2b83d11f765d656bc5) 09:10 fix: villin pdb file name (#24 ) - feat: rename villin reference file with _ref (0bf592f6a4be6ffcec42fabb3c816cb5d6227272) Jul 9 14:14 Use equilibriated CCl4 (#23 ) - feat: use equilibriated CCl4 (bbc6e80c867f51b52403fe7ed5283498e4045c07) 12:17 Update molecular liquids (#22 ) - feat: update molecular liquids (e5a549b5a8dba2134d493b126878715e552bb949) Jun 26 13:59 Upload nve_energy_conservation.zip (#20 ) lcolonn +1: mbortone - Upload nve_energy_conservation.zip (64144699708bcee37798ab758447356d1c6ee04d)
Co-authored-by: Massimo Bortone <mbortone@users.noreply.huggingface.co> Jun 22 15:23 Upload folding_stability.zip (#19 ) lcolonn +1: leonwehrhan - Upload folding_stability.zip (94612f98fc2b0816cde20b1ca7215e34845a3781)
Co-authored-by: Leon Wehrhan <leonwehrhan@users.noreply.huggingface.co> May 20 09:51 feat: add folmsbee to conformer selection (#17 ) - feat: add folmsbee to zip (68f785c4884ab43214b6046cbfc32b27631501e7) Nov 20, 2025 22:45 feat: rename small molecule minimization -> reference geometry stability Nov 18, 2025 14:48 update-biomolecules (#15 ) - feat: update sampling and folding stability files (882b8b085d45b8e6b78690dd1ed0765315a11365)
- feat: drop amyloid structures (7bfa2c020d02a4f4d8aa021a0edc77c0eae65d94) Nov 6, 2025 15:12 Upload sampling.zip Oct 10, 2025 11:52 Upload nudged_elastic_band.zip (#12 ) lcolonn +1: leonwehrhan - Upload nudged_elastic_band.zip (91b7360c25ed15bc671abc74934f87029f4e22dd)
Co-authored-by: Leon Wehrhan <leonwehrhan@users.noreply.huggingface.co> 11:52 Upload bond_length_distribution.zip (#14 ) lcolonn +1: leonwehrhan - Upload bond_length_distribution.zip (eccb1d49a2cc6e564b62c246059ff7411a1670aa)
Co-authored-by: Leon Wehrhan <leonwehrhan@users.noreply.huggingface.co> Oct 6, 2025 10:04 Upload folding_stability.zip (#10 ) chrbrunk +1: leonwehrhan - Upload folding_stability.zip (f8ae5829f52d0f990b3dfe932f69c042df26fd45)
Co-authored-by: Leon Wehrhan <leonwehrhan@users.noreply.huggingface.co> 10:04 Upload stability.zip (#11 ) chrbrunk +1: leonwehrhan - Upload stability.zip (c72fcf54a7f4158e4ff22cf31117d53dcfe493d8)
Co-authored-by: Leon Wehrhan <leonwehrhan@users.noreply.huggingface.co> 10:03 Upload bond length, ring planarity and small molecule minimization (#13 ) chrbrunk +1: leonwehrhan - Upload bond length, ring planarity and small molecule minimization (f65c90f8830097b2e92f25f48916d094d71c4ef7)
Co-authored-by: Leon Wehrhan <leonwehrhan@users.noreply.huggingface.co> Sep 15, 2025 10:22 Upload tautomers.zip 10:20 Upload tautomers.zip 09:56 Upload sampling.zip (#6 ) lcolonn +1: leonwehrhan - Upload sampling.zip (3fea65af6e3e42414d74df061e3320d06be78cde)
Co-authored-by: Leon Wehrhan <leonwehrhan@users.noreply.huggingface.co> Sep 12, 2025 14:40 Upload noncovalent_interactions.zip Sep 2, 2025 14:01 Upload scaling.zip Aug 28, 2025 11:59 Upload stability.zip Aug 25, 2025 15:12 Upload reactivity.zip Aug 13, 2025 15:18 Upload solvent_radial_distribution.zip Aug 12, 2025 14:11 Upload water_radial_distribution.zip Aug 11, 2025 08:35 Upload bond_length_distribution.zip Aug 7, 2025 12:51 Upload noncovalent_interactions.zip (#5 ) chrbrunk +1: leonwehrhan - Upload noncovalent_interactions.zip (256c1cf8d20ce12cf1bf22c883b9161ec9b12abc)
Co-authored-by: Leon Wehrhan <leonwehrhan@users.noreply.huggingface.co> 12:11 Upload folding_stability.zip 12:07 Upload folding_stability.zip 12:06 Delete folding.zip Aug 5, 2025 16:12 Update small_mole_min.zip 15:34 Upload small_molecule_minimization.zip Aug 4, 2025 15:42 Upload folding.zip 14:27 Upload ring_planarity.zip 12:06 Upload folding.zip Aug 1, 2025 14:33 Upload tautomers.zip 13:24 Upload tautomers.zip Jul 31, 2025 13:28 Upload dihedral_scan.zip 13:27 Delete dihedral_scan.zip 13:16 Upload conformer_selection.zip 13:16 Delete conformer_selection.zip Jul 30, 2025 14:02 Upload dihedral_scan.zip Jul 29, 2025 16:22 Rename small_molecule_conformer_selection.zip to conformer_selection.zip 15:35 Upload dihedral_scan.zip (#4 ) chrbrunk +1: lcolonn - Upload dihedral_scan.zip (65eb409ca8311898f6a263d0dbac966d07213d9b)
Co-authored-by: Lucien Walewski <lcolonn@users.noreply.huggingface.co> 15:35 Create README.md (#3 ) chrbrunk +1: lcolonn - Create README.md (2ae2ad61d1e4d5a75d60b42b58422843b5d1327b)
Co-authored-by: Lucien Walewski <lcolonn@users.noreply.huggingface.co> Jul 16, 2025 12:55 Upload small_molecule_conformer_selection.zip Jul 15, 2025 12:33 Upload small_molecule_conformer_selection.zip 12:28 initial commit 
