computational-materials-science

There are 67 repositories under computational-materials-science topic.

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

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

    4141022738
  • chgnet

    CederGroupHub/chgnet

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

    Language:Python26176268
  • 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:Python191541952
  • 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:Python151154133

  • osscar-org/quantum-mechanics

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

    Language:Jupyter Notebook9832731

  • marvel-nccr/quantum-mobile

    A Virtual Machine for computational materials science

    Language:Python911016532
  • LobsterPy

    JaGeo/LobsterPy

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

    Language:Python8139128

  • LLNL/ExaCA

    Cellular automata code for alloy nucleation and solidification written with Kokkos

    Language:C++5796420

  • jan-janssen/LangSim

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

    Language:Jupyter Notebook5562412

  • SMTG-Bham/ThermoParser

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

    Language:Python4992316

  • SMTG-Bham/easyunfold

    Band structure unfolding made easy!

    Language:Python4552312

  • 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:MATLAB21312

  • Minoru938/CSPML

    Original implementation of CSPML

    Language:Jupyter Notebook21238

  • 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:Python20453

  • 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:Python1775110

  • ORNL/CabanaPD

    Peridynamics with the Cabana library

    Language:C++154398

  • JuDFTteam/aiida-fleur

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

    Language:Python1471258

  • JuDFTteam/aiida-kkr

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

    Language:Python1458310
  • FLEUR

    JuDFTteam/FLEUR

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

    Language:Fortran12502

  • molssi-seamm/seamm

    The core of the SEAMM environment and graphical interface.

    Language:Python122142

  • kjappelbaum/structuregraph-helpers

    Helpers for working with pymatgen structure graphs.

    Language:Python103131

  • pyscal/atomRDF

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

    Language:Jupyter Notebook101322

  • enze-chen/grip

    Grand canonical optimization of grain boundary phases.

    Language:Python8101

  • 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:Fortran7603

  • OCDO/cmso-ontology

    CMSO - Computational Material Sample Ontology

    73121

  • 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

  • JuDFTteam/aiida-jutools

    Tools for simplifying daily work with the AiiDA workflow engine

    Language:Python6666

  • zhubonan/CellBase.jl

    Package providing base types for representing/manipulating periodic crystal structures.

    Language:Julia5120

  • amkrajewski/mpdd-alignn

    MPDD Calculator for Atomistic Line Graph Neural Network Deployment

    Language:Python4101

  • 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 Notebook4101

  • molssi-seamm/psi4_step

    A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.

    Language:Python4211

  • oashour/vesta-espresso

    A command-line tool and Mac App for opening Quantum ESPRESSO files with VESTA

    Language:Python4171

  • ORNL/CabanaPF

    Phase-field with Cabana

    Language:C++4572