Quantum chemistry and solid state physics software package

A data-driven method combining symbolic regression and compressed sensing for accurate & interpretable models.

a general library for fatigue and reliability

DFT-FE: Real-space DFT calculations using Finite Elements

A simple and fast python library to handle the data generated from molecular dynamics simulations

A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities

Automated creation and manipulation of chemical reaction networks (CRNs) in heterogeneous catalysis, powered by state-of-the-art ML evaluators and Julia-solvers for microkinetic modelling.

Particle-mesh based calculations of long-range interactions in PyTorch

MatClaw: an open materials-science agent that turns natural-language tasks into reproducible simulation workflows.

Fierro is a C++ code designed to aid the research and development of numerical methods, testing of user-specified models, and creating multi-scale models related to quasi-static solid mechanics and compressible material dynamics using low- and high-order meshes.

GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN

A JAX-based Differentiable Density Functional Theory Framework for Materials

DARA: Data-driven Automated Rietveld Analysis for powder XRD phase search and refinement

Python module for scientists working with glass materials

A physics computational framework for python and ipython

Quanfima (Quantitative Analysis of Fibrous Materials)

V2DB (Virtual 2D Materials Database): the code for generating and predicting the novel 2D materials by virtual screening.

Atomic crystal structures for Julia

Agentic framework combining the power of LLMs with domain-specific tools for materials science, enabling property extraction, simulations, and crystal structure generation to accelerate innovative material design and analysis.