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DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface
A natural language interface for computers
A Python library for building atomic neural networks
A Python toolkit for the analyis of lipid membrane simulations
ChatGPT 中文调教指南。各种场景使用指南。学习怎么让它听你的话。
XDR library for Fortran based on the work by @wesbarnett