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

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

GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN

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.

The Wren sits on its Roost in the Aviary.

A JAX-based Differentiable Density Functional Theory Framework for Materials

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

A physics computational framework for python and ipython

Python module for scientists working with glass materials

Quanfima (Quantitative Analysis of Fibrous Materials)

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

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

Atomic crystal structures for Julia

Python package providing some useful tools when dealing with molecules and materials under periodic boundary conditions and uniform grids. This is a mirror of https://gitlab.com/ales.genova/pbcpy