a general library for fatigue and reliability

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

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

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

The Wren sits on its Roost in the Aviary.

A JAX-based Differentiable Density Functional Theory Framework for Materials

A physics computational framework for python and ipython

Python module for scientists working with glass materials

Quanfima (Quantitative Analysis of Fibrous Materials)

DARA: Data-driven automated Rietveld analysis for powder XRD phase search and refinement

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

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

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

Builds 2D heterostructures via coincidence lattice theory.

Statistical models to predict new materials

A python library for machine-Learning assisted canonical sampling

Python package for the definition of materials used during mechanical engineering calculations

Machine vision for vial positioning detection toward the safe automation of material synthesis

Code allows the use of different machine learning methods to predict efficiency of organic photovoltaics using different descriptors

PQAnalysis is a API/CLI python package for the analysis of MD simulations