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.
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Updated
May 18, 2024 - Python
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.
Deep learning for molecules and materials book
Curated list of known efforts in materials informatics = modern materials science
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.
Graph deep learning library for materials
Things that you should (and should not) do in your Materials Informatics research.
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework.
Fork this repo for a quick start. If "Project Timeline" or "License" appeared on your nav bar, Look Below!
A toolkit for visualizations in materials informatics.
RadonPy is a Python library to automate physical property calculations for polymer informatics.
A Highly Opinionated List of Open Source Materials Informatics Resources
Open-source library for analyzing the results produced by ABINIT
A machine learning environment for atomic-scale modeling in surface science and catalysis.
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
Predict materials properties using only the composition information!
General purpose tools for high-throughput catalysis
A Bayesian global optimization package for material design | Adaptive Learning | Active Learning
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