Material Science Python Packages

dara-xrd

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

skmatter

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

pylife

a general library for fatigue and reliability

mdapy

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

torch-pme

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

pylife-odbserver

a general library for fatigue and reliability

pylife-odbclient

a general library for fatigue and reliability

pqanalysis

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

glasspy

Python module for scientists working with glass materials

dsms-sdk

Python SDK core-package for working with the Dataspace Management System (DSMS).

phaseshifts

Python-based version of the Barbieri/Van Hove phase shift calculation package for LEED/XPD modelling

aviary-models

The Wren sits on its Roost in the Aviary.

rsspolymlp

A framework for random structure search using polynomial MLPs

pymoxel

Python package for parallel calculation of energy voxels.

frac-to-cart-coordinates

A lightweight Python package for converting between fractional and Cartesian coordinates, supporting both forward and inverse transformations.

merrypopins

a library for analysing nano-indentation experiment data

mechmat

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

gptchem

Use GPT-3 to solve chemistry problems

hetbuilder

Builds 2D heterostructures via coincidence lattice theory.

ckanext-csvtocsvw

CKAN extension automatically generating CSVW metadata for uploaded textual tabular data and importing the first table into the CKAN datastore.

quanfima

The package for morphological analysis and visualization of fibrous materials.

mdconsole

Integrated Console for Molecular Simulations