Efficiently computes derivatives of NumPy code.

existing state-of-the-art GNN models for energy and force prediction tasks, combined with MD calculator through LAMMPS

Library for steering campaigns of simulations on supercomputers

Code for automated fitting of machine learned interatomic potentials.

CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.

Computing representations for atomistic machine learning

Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models

Python tool for converting files and office documents to Markdown.

A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.

A Fast Canonical-Correlation-Based Feature Selection Algorithm

Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials

Scripts and modified phonopy to compute diagonal and off-diagonal lattice thermal conductivity using ShengBTE outputs

Molecular Crystal Representation from Transformer

Data Science for Materials - Collection of Open Educational Resources

Foundation Model for Materials - FM4M

This repository allows to reproduce the Assessment of the Pauling Rules

MACE_Osaka24 models

Materials Acceleration Platform Center at BAM

Library for Crystal Symmetry in Rust

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

A conversational chatbot for querying and retrieving data from openBIS instances using a Large Language Model (LLM).

A pymatgen addon for parsing Quantum ESPRESSO files

MatterSim: A deep learning atomistic model across elements, temperatures and pressures.

GRACE models and gracemaker (as implemented in TensorPotential package)

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

A reactive notebook for Python — run reproducible experiments, query with SQL, execute as a script, deploy as an app, and version with git. All in a modern, AI-native editor.