materialyzeai/pymatgen-analysis-diffusion

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

A python library for calculating materials properties from the PES

Data mining for materials science

atomate2 is a library of computational materials science workflows

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

New API client for the Materials Project

Open-source library for analyzing the results produced by ABINIT

Library for efficient training and application of Machine Learning Interatomic Potentials (MLIP)

Agentic framework for computational chemistry and materials science workflows