High level API for using machine learning models in OpenMM simulations

Particle-mesh based calculations of long-range interactions in PyTorch

MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling

The scripts for Gen-COMPAS framework

mmml

WebGL accelerated JavaScript molecular graphics library

PyMuPDF is a high performance Python library for data extraction, analysis, conversion & manipulation of PDF (and other) documents.

Draw molecules with plotly!

Smalls CLIs to get a bibtex entries from a DOI, an arXiv ID or a PubMed ID and to pretty print bibtex entries (or files)

📚 Only Cite what you can verify

Animation engine for explanatory math videos

GRACE models and gracemaker (as implemented in TensorPotential package)

A JAX backend for Apple Metal Performance Shaders (MPS), enabling GPU-accelerated JAX computations on Apple Silicon.

OpenMM plugin for running JAX force fields through JaxForce

Implementation of the So3krates model in pytorch

A plugin to use Nvidia GPU in PySCF package

Many-body dispersion library

python library for atomistic machine learning