Quantum chemistry and solid state physics software package

• UpdatedMar 26, 2025
• Fortran

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

• UpdatedMar 21, 2025
• Fortran

• UpdatedMay 17, 2024
• Jupyter Notebook

a general library for fatigue and reliability

• UpdatedMar 24, 2025
• Python

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

• UpdatedMar 21, 2025
• C++

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

• UpdatedJan 13, 2025
• Python

GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN

• UpdatedJan 29, 2020
• Fortran

The Wren sits on its Roost in the Aviary.

• UpdatedMar 26, 2025
• Python

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.

• UpdatedMar 24, 2025
• C++

A physics computational framework for python and ipython

• UpdatedOct 13, 2023
• Python

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

• UpdatedMar 10, 2025
• Python

Python module for scientists working with glass materials

• UpdatedOct 13, 2024
• Python

Quanfima (Quantitative Analysis of Fibrous Materials)

• UpdatedFeb 3, 2024
• Python

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

• UpdatedDec 18, 2020
• Python

Atomic crystal structures for Julia

• UpdatedAug 15, 2018
• Julia

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

• UpdatedAug 20, 2020
• Python

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

• UpdatedDec 26, 2021
• Jupyter Notebook

Builds 2D heterostructures via coincidence lattice theory.

• UpdatedNov 21, 2023
• Python

Statistical models to predict new materials

• UpdatedMay 9, 2023
• Python

Microstructure Modeling and Simulation. Generate microstructures using site-saturation condition, and simulate grain growth using Monte Carlo Potts Model.

• UpdatedNov 30, 2024
• Python