computational-materials-science

There are 80 repositories under computational-materials-science topic.

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

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

    5441228947

  • microsoft/mattersim

    MatterSim: A deep learning atomistic model across elements, temperatures and pressures.

    Language:Jupyter Notebook456123358
  • chgnet

    CederGroupHub/chgnet

    Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

    Language:Python32877386
  • quacc

    Quantum-Accelerators/quacc

    quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

    Language:Python225342661
  • doped

    SMTG-Bham/doped

    doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.

    Language:Python211135934

  • osscar-org/quantum-mechanics

    A collection of interactive notebooks to explain concepts of quantum mechanics and related topics

    Language:Jupyter Notebook11922738
  • LobsterPy

    JaGeo/LobsterPy

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

    Language:Python103310029

  • marvel-nccr/quantum-mobile

    A Virtual Machine for computational materials science

    Language:Python93916532

  • LLNL/ExaCA

    Cellular automata code for alloy nucleation and solidification written with Kokkos

    Language:C++7496421

  • jan-janssen/LangSim

    Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim

    Language:Jupyter Notebook6852414

  • SMTG-Bham/easyunfold

    Band structure unfolding made easy!

    Language:Python5552712

  • SMTG-Bham/ThermoParser

    A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.

    Language:Python5272416

  • ORNL/CabanaPD

    Peridynamics with the Cabana library

    Language:C++2865010

  • enze-chen/grip

    Grand canonical optimization of grain boundary phases.

    Language:Python27101

  • Minoru938/CSPML

    Original implementation of CSPML

    Language:Jupyter Notebook27138

  • abhinavroy1999/grain-growth-phase-field-code

    Phase-field code in MATLAB to solve the phase-field model of Fan & Chen for Grain Growth phenomena in 2D

    Language:MATLAB26312

  • PhasesResearchLab/pySIPFENN

    Python python toolset for Structure-Informed Property and Feature Engineering with Neural Networks. It offers unique advantages through (1) effortless extensibility, (2) optimizations for ordered, dilute, and random atomic configurations, and (3) automated model tuning.

    Language:Python25455

  • Chung-Research-Group/CoRE-MOF-Tools

    A workflow to create computation-ready metal-organic framework database.

    Language:Python24

  • JaGeo/Advanced_Jobflow_Tutorial

    This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational materials science

    Language:Jupyter Notebook17444

  • JuDFTteam/masci-tools

    Post-processing toolkit for electronic structure calculations

    Language:Python1755110

  • JuDFTteam/aiida-fleur

    AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.

    Language:Python1461258

  • JuDFTteam/aiida-kkr

    AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.

    Language:Python1448610
  • FLEUR

    JuDFTteam/FLEUR

    Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)

    Language:Fortran14502

  • molssi-seamm/seamm

    The core of the SEAMM environment and graphical interface.

    Language:Python141142

  • lamalab-org/structuregraph-helpers

    Helpers for working with pymatgen structure graphs.

    Language:Python123131

  • ORNL-MDF/Myna

    Framework to facilitate simulation workflows and experimental databases for additive manufacturing

    Language:Python103423

  • pyscal/atomRDF

    atomRDF is a python tool for ontology-based creation, manipulation, and querying of structures. atomRDF uses the Computational Material Sample Ontology (CMSO).

    Language:Jupyter Notebook91361

  • JiajunZhou96/Cage-VAE

    Code Implementation of Deep Generative Design of Porous Organic Cages via a Variational Autoencoder

    Language:Python8101

  • JuDFTteam/JuKKR

    Full-potential Korringa-Kohn-Rostoker Green function code JuKKR: All-electron DFT (repo mirror)

    Language:Fortran8604

  • Green-Phys/green-mbtools

    Python module initialization and post processing of data for Green-Phys software suite.

    Language:Python7500

  • Minoru938/KmdPlus

    This module contains a class for treating kernel mean descriptor (KMD), and a function for generating descriptors with summary statistics. This is an original implementation of KMD.

    Language:Jupyter Notebook7101

  • OCDO/cmso

    CMSO - Computational Material Sample Ontology

    73151

  • ORNL-MDF/Finch

    Finite difference heat transfer using Cabana for additive manufacturing

    Language:C++7123

  • Shahid718/Phase-field-Fortran-codes-using-whole-array

    This repository demonstrates the use of whole array technique in Fortran programming language for phase-field codes. The codes are 2D.

    Language:Fortran7131

  • vpasumarthi/PyCD

    Open-source, cross-platform application supporting lattice-based kinetic Monte Carlo simulations in crystalline systems

    Language:Python71172

  • WangYiXu92/LOPOSTER

    A LOBSTER's postprocessor that can automatically plot the output from Local-Orbital Basis Suite Towards Electronic-Structure Reconstruction (available via http://cohp.de/)

    6