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Materials Python Packages

Python packages with the GitHub topic materials. Sorted by relevance, with stars and monthly downloads.
materialsproject
pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

651K 2K 952
materialsproject
pymatgen-core

Pymatgen Core Modules

316K 18 25
pycroscopy
atomai

Deep and Machine Learning for Microscopy

13K 229 42
SMTG-Bham
shakenbreak

Defect structure-searching employing chemically-guided bond distortions

10K 121 25
Exabyte-io
mat3ra-api-examples

Example usage of Exabyte.io platform through its RESTful API: programmatically create materials and modeling workflows, execute simulations on the cloud, analyze data and build machine learning models

7K 7 5
MorePET
mat-vis-client

PBR texture data factory — ~3000 materials from ambientcg, polyhaven, gpuopen, physicallybased.info baked to Parquet on GitHub Releases. pip install mat-vis-client

4K 0 0
Exabyte-io
mat3ra-notebooks-utils

Mat3ra notebooks utilities.

3K 7 5
Bin-Cao
bgolearn

[arXiv:2601.06820] Offical implement of Bgolearn

3K 135 19
pyroll-project
pyroll-core

PyRoll rolling simulation framework - core library.

3K 17 8
Exabyte-io
esse

JSON schemas and examples representing structural data, characteristic properties, modeling workflows and related data about materials standardizing the diverse landscape of information

3K 7 4
CitrineInformatics
dfttopif

Tools for converting from DFT codes into PIF objects

1K 4 10
mohanliu
qmpy-rester

A toolkit for querying data in OQMD.

1K 23 8
Robert-Forrest
metallurgy

Calculates approximate properties of alloy compositions

1K 14 0
pyroll-project
pyroll

Metapackage to replace old pyroll package.

1K 0 0
pyroll-project
pyroll-report

PyRoll rolling simulation framework - core library.

915 17 8
SCM-NV
qmflows

Automation of computations in quantum chemistry.

841 53 10
Bin-Cao
bgokit

A tool package for Bgolearn

781 135 19
PhasesResearchLab
pysipfenn

Python python toolset for Structure-Informed Property and Feature Engineering with Neural Networks. It offers unique advantages through (1) effortless extensibility, (2) optimizations for ordered, dilute, and random atomic configurations, and (3) automated model tuning.

775 24 6
leseixas
quasigraph

Graph-like chemical and geometric descriptor toolkit for studying materials with machine learning models.

723 3 1
giuvecchio
pypbr

A Python library for easy and fast manipulation of PBR materials with PyTorch integration.

717 19 2
Exabyte-io
exabyte-api-client

Exabyte Python Client for RESTful API

711 2 0
SCM-NV
nano-qmflows

Derivative coupling calculation

518 12 11
huzongxiang
crysnet

MatDGL is a neural network package that allows researchers to train custom models for crystal modeling tasks. It aims to accelerate the research and application of material science.

495 53 12
Bin-Cao
wpemphase

[arXiv:2601.06820] Offical implement of Bgolearn

487 135 19
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