materials-informatics

There are 206 repositories under materials-informatics topic.

  • pymatgen

    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.

    Language:Python1.7k1091.5k923

  • whitead/dmol-book

    Deep learning for molecules and materials book

    Language:Jupyter Notebook67714161129

  • JuDFTteam/best-of-atomistic-machine-learning

    🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

    5751429252

  • tilde-lab/awesome-materials-informatics

    Curated list of known efforts in materials informatics, i.e. in modern materials science

    472189103
  • matgl

    materialsvirtuallab/matgl

    Graph deep learning library for materials

    Language:Python453913595

  • sedaoturak/data-resources-for-materials-science

    A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.

    38313355

  • usnistgov/jarvis

    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

    Language:Python3562293132
  • pymatviz

    janosh/pymatviz

    A toolkit for visualizations in materials informatics.

    Language:Python27966337

  • RadonPy/RadonPy

    RadonPy is a Python library to automate physical property calculations for polymer informatics.

    Language:Python21931939

  • anthony-wang/BestPractices

    Things that you should (and should not) do in your Materials Informatics research.

    Language:Jupyter Notebook1947777
  • DREAM3D

    BlueQuartzSoftware/DREAM3D

    Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework.

    Language:C++1772575778

  • hachmannlab/chemml

    ChemML is a machine learning and informatics program suite for the chemical and materials sciences.

    Language:Python171121133

  • ACEsuit/mace-foundations

    MACE foundation models (MP, OMAT, Matpes)

    Language:Shell163152514

  • projectpages/project-pages

    Fork this repo for a quick start. If "Project Timeline" or "License" appeared on your nav bar, Look Below!

    Language:JavaScript149674351

  • ncfrey/resources

    A Highly Opinionated List of Open Source Materials Informatics Resources

    1428025

  • abinit/abipy

    Open-source library for analyzing the results produced by ABINIT

    Language:Python1291579106

  • WMD-group/SMACT

    Python package to aid materials design and informatics

    Language:Python127215828

  • xiaohang007/SLICES

    SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS

    Language:Python12621648

  • SUNCAT-Center/CatLearn

    A machine learning environment for atomic-scale modeling in surface science and catalysis.

    Language:Python116182667

  • anthony-wang/CrabNet

    Predict materials properties using only the composition information!

    Language:Python11272435

  • SUNCAT-Center/catmap

    Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

    Language:Python1121979112
  • ShakeNBreak

    SMTG-Bham/ShakeNBreak

    Defect structure-searching employing chemically-guided bond distortions

    Language:Python10853023

  • Bin-Cao/Bgolearn

    [Mat. & Des. 2024 | NPJ CM 2024] Offical implement of Bgolearn

    Language:Jupyter Notebook1055316
  • LobsterPy

    JaGeo/LobsterPy

    Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry

    Language:Python105410535

  • aronwalsh/MLforMaterials

    Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)

    Language:Jupyter Notebook974314

  • SUNCAT-Center/CatKit

    General purpose tools for high-throughput catalysis

    Language:Python97121857

  • basf/mlipx

    Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPs). It offers a growing set of evaluation methods alongside powerful visualization and comparison tools.

    Language:Python964147

  • chiang-yuan/llamp

    A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An agentic materials scientist powered by @materialsproject, @langchain-ai, and @openai

    Language:Jupyter Notebook8712414

  • aksub99/MolDQN-pytorch

    A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

    Language:Python812927
  • self-driving-lab-demo

    sparks-baird/self-driving-lab-demo

    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.

    Language:Jupyter Notebook77510412

  • aksub99/molecular-vae

    Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"

    Language:Jupyter Notebook674416

  • lamm-mit/Graph-Aware-Transformers

    Graph-Aware Attention for Adaptive Dynamics in Transformers

    Language:Python65218

  • lipelopesoliveira/pyCOFBuilder

    A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on the reticular approach

    Language:Python591485

  • WMD-group/PDynA

    Python package to analyse the structural dynamics of perovskites

    Language:Python46234

  • materialsvirtuallab/matpes

    A foundational potential energy dataset for materials

    Language:Jupyter Notebook45164

  • sparks-baird/mat_discover

    A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.

    Language:Python441359