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

GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN

The Wren sits on its Roost in the Aviary.

A physics computational framework for python and ipython

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.

Python module for scientists working with glass materials

Quanfima (Quantitative Analysis of Fibrous Materials)

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

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

Atomic crystal structures for Julia

Examples for the book 'Data Science in Chemistry', ISBN: 978-3-11-062939-2, Published: 23 Nov 2020

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

Statistical models to predict new materials

Builds 2D heterostructures via coincidence lattice theory.

Main repository for the CP-PAW code