Material Science Python Packages

pylife

a general library for fatigue and reliability

dara-xrd

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

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

skmatter

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

pqanalysis

PQAnalysis is a python package for the analysis of PQ simulations.

pymoxel

Python package for parallel calculation of energy voxels.

dsms-sdk

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

aviary-models

The Wren sits on its Roost in the Aviary.

pylife-odbserver

a general library for fatigue and reliability

phaseshifts

Calculate elastic electron atom scattering (EEAS) phase shifts in solid materials for LEED modelling

pylife-odbclient

a general library for fatigue and reliability

glasspy

Python module for scientists working with glass materials

rsspolymlp

A framework for random structure search using polynomial MLPs

gptchem

Use GPT-3 to solve chemistry problems

merrypopins

a library for analysing nano-indentation experiment data

frac-to-cart-coordinates

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

ckanext-csvtocsvw

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

mechmat

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

hetbuilder

A tool to build heterostructure interfaces based on coincidence lattice theory.

mdconsole

Integrated Console for Molecular Simulations.

quanfima

Quanfima (Quantitative Analysis of Fibrous Materials)