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172 public repositories
matching this topic...
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.
Updated
Jun 13, 2024
Python
Deep learning for molecules and materials book
Updated
Jul 2, 2023
Jupyter Notebook
Curated list of known efforts in materials informatics = modern materials science
Updated
May 28, 2024
Python
🏆 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
Updated
Jun 7, 2024
Python
Things that you should (and should not) do in your Materials Informatics research.
Updated
Nov 17, 2023
Jupyter Notebook
Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework.
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
Updated
Oct 8, 2023
Python
Fork this repo for a quick start. If "Project Timeline" or "License" appeared on your nav bar, Look Below!
Updated
Sep 21, 2022
JavaScript
A toolkit for visualizations in materials informatics.
Updated
Jun 12, 2024
Python
RadonPy is a Python library to automate physical property calculations for polymer informatics.
Updated
Dec 26, 2023
Python
A Highly Opinionated List of Open Source Materials Informatics Resources
Open-source library for analyzing the results produced by ABINIT
Updated
Jun 12, 2024
Python
A machine learning environment for atomic-scale modeling in surface science and catalysis.
Updated
Jul 25, 2023
Python
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
Updated
May 9, 2024
Python
General purpose tools for high-throughput catalysis
Updated
May 14, 2024
Python
Predict materials properties using only the composition information!
Updated
Apr 23, 2023
Python
Python package to aid materials design and informatics
Updated
Jun 12, 2024
Python
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