🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

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

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.

A collection of interactive notebooks to explain concepts of quantum mechanics and related topics

A Virtual Machine for computational materials science

Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry

Cellular automata code for alloy nucleation and solidification written with Kokkos

Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim

A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.

Band structure unfolding made easy!

Phase-field code in MATLAB to solve the phase-field model of Fan & Chen for Grain Growth phenomena in 2D

Original implementation of CSPML

Python python toolset for Structure-Informed Property and Feature Engineering with Neural Networks. It offers unique advantages through (1) effortless extensibility, (2) optimizations for ordered, dilute, and random atomic configurations, and (3) automated model tuning.

This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational materials science

Post-processing toolkit for electronic structure calculations

Peridynamics with the Cabana library

AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.

AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.

Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)