Hi All! When I created this repository I was hoping to help just 1 person and save them time. I am super happy to receive overwhelming support and appreciate all the nice comments! I will continue …

Workflow to clean up and fix structural problems in protein-ligand binding datasets

This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be used with an ASE calculator and ASE optimization tools but u…

A Python library for efficient manipulation, conformer optimization, and molecular structure data.

Batched optimisation algorithms for neural network potential driven molecular dynamics.

FAIR Chemistry's library of machine learning methods for chemistry

Torch-native, batchable, atomistic simulations.

[ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy Hessians"

distill repo with submoduled fairchem

Pytorch Geometric Tutorials

RAGChecker: A Fine-grained Framework For Diagnosing RAG

A simple molecule fragmentation method.

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

Responsible AI Toolbox is a suite of tools providing model and data exploration and assessment user interfaces and libraries that enable a better understanding of AI systems. These interfaces and l…

A conda-forge distribution.

A collection of QM data for training potential functions

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.