train and use graph-based ML models of potential energy surfaces

Course to get into Large Language Models (LLMs) with roadmaps and Colab notebooks.

Tools to interface ChIMES with various external codes.

A tool collection of the Computational Materials Chemistry group at the Ruhr-University Bochum

X-ray diffraction data analysis for high pressure and high temperature experiments

DFTB+ general package for performing fast atomistic simulations

A curated list of the latest breakthroughs in AI by release date with a clear video explanation, link to a more in-depth article, and code

Software for generating machine-learning interatomic potentials for LAMMPS

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

FAIR Chemistry's library of machine learning methods for chemistry

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Deep learning quantum Monte Carlo for electrons in real space

Computing descriptors for AIRSS style SHELX files.

study - Clustering by fast search and find of density peak. Alex Rodriguez, Alessandro Laio

n2p2 - A Neural Network Potential Package

An open source Python framework for transition interface and path sampling calculations.