materials-science topic

NequIP is a code for building E(3)-equivariant interatomic potentials

mir-group

Density-functional toolkit

JuliaMolSim

Cross platform, open source application for the processing, visualization, and analysis of 3D tomography data

OpenChemistry

Heavyweight plotting tools for ab initio calculations

SMTG-Bham

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 Pro...

materialsproject

Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework.

BlueQuartzSoftware

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

materialsvirtuallab

Data mining for materials science

hackingmaterials

DScribe is a python package for creating machine learning descriptors for atomistic systems.

SINGROUP

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

materialsvirtuallab