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Material Science Python Packages

Python packages with the GitHub topic material-science. Sorted by relevance, with stars and monthly downloads.
CederGroupHub
dara-xrd

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

99K 43 12
scikit-learn-contrib
skmatter

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

33K 94 26
boschresearch
pylife

a general library for fatigue and reliability

27K 181 43
mushroomfire
mdapy

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

25K 98 13
lab-cosmo
torch-pme

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

4K 79 9
boschresearch
pylife-odbserver

a general library for fatigue and reliability

3K 181 43
boschresearch
pylife-odbclient

a general library for fatigue and reliability

3K 181 43
MolarVerse
pqanalysis

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

2K 7 1
drcassar
glasspy

Python module for scientists working with glass materials

1K 38 8
MI-FraunhoferIWM
dsms-sdk

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

1K 1 0
Liam-Deacon
phaseshifts

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

828 4 1
CompRhys
aviary-models

The Wren sits on its Roost in the Aviary.

589 63 13
hytwakai
rsspolymlp

A framework for random structure search using polynomial MLPs

575 0 1
adosar
pymoxel

Python package for parallel calculation of energy voxels.

447 6 4
n-deveaux
frac-to-cart-coordinates

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

435 0 1
SerpRateAI
merrypopins

a library for analysing nano-indentation experiment data

414 3 0
mecheng
mechmat

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

405 6 5
kjappelbaum
gptchem

Use GPT-3 to solve chemistry problems

340 257 43
romankempt
hetbuilder

Builds 2D heterostructures via coincidence lattice theory.

276 15 8
Mat-O-Lab
ckanext-csvtocsvw

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

252 1 0
rshkarin
quanfima

The package for morphological analysis and visualization of fibrous materials.

113 30 17
dominikusbrian
mdconsole

Integrated Console for Molecular Simulations

95 1 0
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