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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materials-informatics
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Deep learning for molecules and materials book
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🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
molecular-dynamics density-functional-theory computational-chemistry scientific-computing drug-discovery quantum-chemistry awesome-list materials-informatics condensed-matter electronic-structure surrogate-models atomistic-machine-learning interatomic-potentials scientific-machine-learning materials-discovery computational-materials-science best-of-list ai4science
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Graph deep learning library for materials
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Curated list of known efforts in materials informatics, i.e. in modern materials science
data-science awesome materials chemistry crystallography awesome-list crystal-structure materials-science ab-initio materials-informatics materials-platform phase-diagram phase-diagrams atomistic-simulations materials-discoveries materials-design materials-genome materials-data computational-materials computational-materials-engineering
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A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.
material-design materials-science materials-informatics material-properties materials-data materials-databases materials-datasets
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About JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/@dr_k_choudhary
ai dft tensorflow scikit-learn pytorch vasp quantum-computing lammps materials-informatics atomistic-simulations md mgi
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A toolkit for visualizations in materials informatics.
python machine-learning plots plotly data-visualization uncertainty matplotlib materials-science materials-informatics uncertainty-calibration
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RadonPy is a Python library to automate physical property calculations for polymer informatics.
data-science polymer simulation modeling molecular-dynamics molecular-dynamics-simulation lammps rdkit materials-science materials-informatics data-driven-design polymer-simulation high-throughput-computing psi4 polymer-informatics
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MACE foundation models (MP, OMAT, mh-1)
machine-learning chemistry molecular-dynamics materials-science materials-informatics force-fields foundation-models
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Things that you should (and should not) do in your Materials Informatics research.
python data-science machine-learning jupyter best-practices neural-networks materials-science materials-informatics jupyter-notebooks example-code common-pitfalls interactive-notebooks
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Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework.
c-plus-plus data-science analysis filter data-analysis materials-science materials-informatics microstructure multimodal-data
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ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
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Fork this repo for a quick start. If "Project Timeline" or "License" appeared on your nav bar, Look Below!
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A Highly Opinionated List of Open Source Materials Informatics Resources
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SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS
machine-learning crystal deep-learning crystallography representation materials-science materials-informatics smiles
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Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)
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Open-source library for analyzing the results produced by ABINIT
python science physics density-functional-theory solid-state-physics materials-science materials-informatics abinit
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[arXiv:2601.06820] Offical implement of Bgolearn
material-design materials knowledge-gradient adaptive-learning materials-science materials-informatics active-learning expected-improvement upper-confidence-bound opportunity-cost bayesian-global-optimization predictive-entropy-search mlmd probability-of-improvement least-confidence margin-sampling entropy-based-approach augmented-expected-improvement trail-path bgolearn
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Python package to aid materials design and informatics
python machine-learning computational-chemistry materials-science materials-informatics materials-screening materials-design
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- Python
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