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Cross-domain directory aggregating tools, AI models, datasets, and research resources from bio.tools, Bioconductor, HuggingFace, curated GitHub awesome-lists, and more.
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8 of 5,662 resources
A Package For Training SNAP Interatomic Potentials for use in the LAMMPS molecular dynamics package.
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools.
Neural Network Force Field based on PyTorch.
A benchmark for ML-guided high-throughput materials discovery.
A Chemical Knowledge Graph and Toolkit, writting in IUPAC/SMILES/SMARTS, for common small molecules from diverse communities to aid users in selecting compounds for forcefield parametirization.
A package for creating fast and accurate interatomic potentials.
Tool to build force field input files for molecular simulation.
Convert AMBER forcefields from ANTECHAMBER to GROMACS format.