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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.

799K 2K 951
materialsproject
pymatgen-core

Pymatgen Core Modules

436K 16 22
SMTG-Bham
shakenbreak

Defect structure-searching employing chemically-guided bond distortions

10K 121 24
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

10K 7 5
MorePET
mat-vis-client

Pure Python client for mat-vis PBR textures — HTTP range reads, zero deps

4K 0 0
pyroll-project
pyroll-core

PyRoll rolling simulation framework - core library.

3K 17 8
Bin-Cao
bgolearn

[arXiv:2601.06820] Offical implement of Bgolearn

3K 137 19
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
pycroscopy
atomai

Deep and Machine Learning for Microscopy

2K 229 42
Robert-Forrest
metallurgy

Calculates approximate properties of alloy compositions.

1K 14 0
mohanliu
qmpy-rester

A toolkit for querying data in OQMD.

1K 23 8
pyroll-project
pyroll-report

PyRoll rolling simulation framework - core library.

1K 17 8
SCM-NV
qmflows

Automation of computations in quantum chemistry.

1K 53 10
giuvecchio
pypbr

PyPBR is a Python library for easy and fast manipulation of Physically Based Rendering (PBR) materials with PyTorch integration.

1K 19 2
pyroll-project
pyroll

Metapackage to replace old pyroll package.

1K 0 0
pyroll-project
pyroll-lendl-equivalent-method

Plugin for PyRolL providing the equivalent rectangle method by Lendl.

948 0 0
CitrineInformatics
dfttopif

Library for parsing Density Functional Theory calculations

884 4 10
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.

835 24 6
Bin-Cao
bgokit

[arXiv:2601.06820] Offical implement of Bgolearn

783 137 19
leseixas
quasigraph

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

781 3 1
chiang-yuan
muse-xtal

A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning interatomic potentials

768 10 0
SCM-NV
nano-qmflows

Derivative coupling calculation

730 12 11
pyroll-project
pyroll-freiberg-flow-stress

Plugin for PyRoll providing Freiberg flow stress approach and material database.

627 2 2
PPeitsch
pkynetics

A comprehensive library for thermal analysis kinetic methods

603 5 1
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