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The Top 23 Materials Informatics Open Source Projects

Open source projects categorized as Materials Informatics
Categories > Materials Informatics
Pymatgen ⭐ 1,254
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.
dependent packages 225total releases 370most recent commit 5 months agopypi pymatgen} Downloads
Dmol Book ⭐ 507
Deep learning for molecules and materials book
most recent commit a year ago
Awesome Materials Informatics ⭐ 310
Curated list of known efforts in materials informatics = modern materials science
most recent commit 8 months ago
Jarvis ⭐ 260
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94A
dependent packages 13total releases 100most recent commit 6 months agopypi jarvis-tools} Downloads
Best Of Atomistic Machine Learning ⭐ 203
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
most recent commit 5 months ago
Data Resources For Materials Science ⭐ 174
A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.
most recent commit 8 months ago
Matgl ⭐ 166
Graph deep learning library for materials
most recent commit 5 months ago
Chemml ⭐ 142
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
dependent packages 1total releases 17most recent commit 9 months agopypi chemml} Downloads
Bestpractices ⭐ 142
Things that you should (and should not) do in your Materials Informatics research.
most recent commit 7 months ago
Dream3d ⭐ 141
Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework.
most recent commit 7 months ago
Project Pages ⭐ 112
Fork this repo for a quick start. If "Project Timeline" or "License" appeared on your nav bar, Look Below!
most recent commit 5 years ago
Abipy ⭐ 103
Open-source library for analyzing the results produced by ABINIT
dependent packages 4total releases 15most recent commit 5 months agopypi abipy} Downloads
Radonpy ⭐ 98
RadonPy is a Python library to automate physical property calculations for polymer informatics.
total releases 3most recent commit 6 months ago
Pymatviz ⭐ 98
A toolkit for visualizations in materials informatics.
dependent packages 1total releases 17most recent commit 5 months agopypi pymatviz} Downloads
Catmap ⭐ 84
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
most recent commit 8 months ago
Catlearn ⭐ 82
A machine learning environment for atomic-scale modeling in surface science and catalysis.
dependent packages 1total releases 27most recent commit a year agopypi CatLearn} Downloads
Smact ⭐ 69
Python package to aid materials design and informatics
dependent packages 1total releases 20most recent commit 3 months agopypi SMACT} Downloads
Crabnet ⭐ 65
Predict materials properties using only the composition information!
most recent commit a year ago
Shakenbreak ⭐ 63
Defect structure-searching employing chemically-guided bond distortions
dependent packages 2total releases 36most recent commit 5 months agopypi shakenbreak} Downloads
Self Driving Lab Demo ⭐ 54
Software and instructions for setting up and running a self-driving lab (autonomous experimentation) demo using dimmable RGB LEDs, an 8-channel spectrophotometer, a microcontroller, and an adaptive design algorithm, as well as extensions to liquid- and solid-based color matching demos.
total releases 24most recent commit 5 months ago
Catkit ⭐ 52
General purpose tools for high-throughput catalysis
dependent packages 1total releases 10most recent commit 2 years agopypi CatKit} Downloads
Lobsterpy ⭐ 51
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
dependent packages 1total releases 13most recent commit 5 months agopypi lobsterpy} Downloads
Bgolearn ⭐ 49
A Bayesian global optimization package for material design ｜ Adaptive Learning | Active Learning
total releases 28most recent commit 5 months ago
The 10 Most Depended On Materials Informatics Open Source Projects
Abipy ⭐ 103
Open-source library for analyzing the results produced by ABINIT
dependent packages 4total releases 15latest release August 29, 2023most recent commit 5 months agopypi abipy} Downloads
Structuregraph Helpers ⭐ 7
Helpers for working with pymatgen structure graphs.
dependent packages 3total releases 9latest release August 24, 2022most recent commit 2 years agopypi structuregraph-helpers} Downloads
Shakenbreak ⭐ 63
Defect structure-searching employing chemically-guided bond distortions
dependent packages 2total releases 36latest release October 12, 2023most recent commit 5 months agopypi shakenbreak} Downloads
Pymatviz ⭐ 98
A toolkit for visualizations in materials informatics.
dependent packages 1total releases 17latest release November 05, 2023most recent commit 5 months agopypi pymatviz} Downloads
Smact ⭐ 69
Python package to aid materials design and informatics
dependent packages 1total releases 20latest release August 23, 2023most recent commit 3 months agopypi SMACT} Downloads
The 10 Latest Releases In Materials Informatics Open Source Projects
Pymatviz ⭐ 98
A toolkit for visualizations in materials informatics.
dependent packages 1total releases 17latest release November 05, 2023most recent commit 5 months agopypi pymatviz} Downloads
Shakenbreak ⭐ 63
Defect structure-searching employing chemically-guided bond distortions
dependent packages 2total releases 36latest release October 12, 2023most recent commit 5 months agopypi shakenbreak} Downloads
Chemml ⭐ 142
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
dependent packages 1total releases 17latest release October 08, 2023most recent commit 9 months agopypi chemml} Downloads
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