computational-materials-science

There are 6 repositories under computational-materials-science topic.

JuDFTteam / best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
atomistic-machine-learning awesome-list best-of-list computational-chemistry computational-materials-science condensed-matter density-functional-theory drug-discovery electronic-structure interatomic-potentials materials-discovery materials-informatics molecular-dynamics scientific-computing surrogate-models scientific-machine-learning quantum-chemistry ai4science
543
microsoft / mattersim
MatterSim: A deep learning atomistic model across elements, temperatures and pressures.
ai4materials ai4science foundation-models machine-learning-force-field mlff computational-materials-science machine-learning materials-science
Language:Jupyter Notebook 373
chgnet
CederGroupHub / chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
atomistic-simulations charge-distribution charge-transport computational-materials-science force-fields graph-neural-networks machine-learning
Language:Python 294
quacc
Quantum-Accelerators / quacc
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
chemistry computational-materials-science database dft high-throughput hpc python quantum-chemistry quantum-mechanics workflow
Language:Python 225
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.
ab-initio computational-chemistry computational-materials-science defect-formation-energy defects dft doping fermi-level point-defects pymatgen semiconductors vasp defect-calculation defect-levels defect-thermodynamics shakenbreak transition-levels
Language:Python 177
osscar-org / quantum-mechanics
A collection of interactive notebooks to explain concepts of quantum mechanics and related topics
quantum-mechanics jupyter jupyter-notebooks computational-materials-science band-theory statistical-mechanics molecular-dynamics solid-state-physics interactive-notebooks
Language:Jupyter Notebook 107
marvel-nccr / quantum-mobile
A Virtual Machine for computational materials science
computational-materials-science quantum-mobile virtual-machine virtualbox
Language:Python 92
LobsterPy
JaGeo / LobsterPy
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
computational-chemistry plotting chemical-bonding materials-informatics python computational-materials-science
Language:Python 86
jan-janssen / LangSim
Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim
atomistic-simulations computational-materials-science langchain large-language-models
Language:Jupyter Notebook 68
LLNL / ExaCA
Cellular automata code for alloy nucleation and solidification written with Kokkos
additive-manufacturing kokkos microstructure cellular-automata computational-materials-science
Language:C++ 64
SMTG-Bham / ThermoParser
A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.
thermoelectric chemistry physics materials science materials-science plotting tp matplotlib python computational-chemistry computational-materials-science
Language:Python 51
SMTG-Bham / easyunfold
Band structure unfolding made easy!
ab-initio computational-chemistry computational-materials-science defects dft disorder electronic-structure symmetry-breaking unfolding vasp band-structure-unfolding
Language:Python 50
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
phase-field-method matlab computational-materials-science
Language:MATLAB 25
Minoru938 / CSPML
Original implementation of CSPML
crystal-structure-prediction machine-learning computational-materials-science
Language:Jupyter Notebook 24
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.
computational-materials-science computational-thermodynamics featurization materials materials-genome materials-informatics
Language:Python 23
ORNL / CabanaPD
Peridynamics with the Cabana library
cabana high-performance-computing kokkos peridynamics computational-materials-science computational-mechanics
Language:C++ 20
JaGeo / Advanced_Jobflow_Tutorial
This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational materials science
automation computational-chemistry computational-materials-science workflows
Language:Jupyter Notebook 17
JuDFTteam / masci-tools
Post-processing toolkit for electronic structure calculations
electronic-structure materials-informatics visualization parsing utility band-structure computational-materials-science density-functional-theory density-of-states forschungszentrum-juelich high-throughput judft toolkit
Language:Python 17
enze-chen / grip
Grand canonical optimization of grain boundary phases.
computational-materials-science grain-boundaries optimization atomistic-simulations
Language:Python 15
JuDFTteam / aiida-fleur
AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
high-throughput workflow all-electron electronic-structure judft ab-initio aiida band-structure computational-materials-science condensed-matter-physics density-functional-theory forschungszentrum-juelich kohn-sham magnetism plane-wave spintronics full-potential
Language:Python 14
JuDFTteam / aiida-kkr
AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.
kkr aiida workflow forschungszentrum-juelich electronic-structure multiple-scattering ab-initio all-electron band-structure coherent-potential-approximation computational-materials-science condensed-matter-physics defects density-functional-theory full-potential greens-functions high-throughput judft magnetism superconductivity
Language:Python 14
FLEUR
JuDFTteam / FLEUR
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
ab-initio all-electron computational-materials-science computational-physics condensed-matter-physics density-functional-theory dft electronic-structure forschungszentrum-juelich full-potential hpc judft kohn-sham lapw magnetism materials-science plane-wave scientific-computing spintronics quantum-materials
Language:Fortran 12
molssi-seamm / seamm
The core of the SEAMM environment and graphical interface.
computational-chemistry computational-materials-science molssi molssi-seamm
Language:Python 12
lamalab-org / structuregraph-helpers
Helpers for working with pymatgen structure graphs.
graph pymatgen structure structure-graph chemistry computational-materials-science materials-informatics materials-science
Language:Python 11
pyscal / atomRDF
atomRDF is a python tool for ontology-based creation, manipulation, and quering of structures. atomRDF uses the Computational Material Sample Ontology (CMSO).
atomic-simulation computational-materials-science ontology rdm research-data-management atomic-structures
Language:Jupyter Notebook 9
JiajunZhou96 / Cage-VAE
Code Implementation of Deep Generative Design of Porous Organic Cages via a Variational Autoencoder
computational-materials-science generative-model porous-materials vae
Language:Python 8
JuDFTteam / JuKKR
Full-potential Korringa-Kohn-Rostoker Green function code JuKKR: All-electron DFT (repo mirror)
ab-initio all-electron cpa defects density-functional-theory kkr multiple-scattering coherent-potential-approximation computational-materials-science condensed-matter-physics electronic-structure forschungszentrum-juelich full-potential greens-functions hpc judft magnetism quantum-materials spintronics superconductivity
Language:Fortran 8
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.
computational-materials-science descriptor machine-learning materials-informatics
Language:Jupyter Notebook 7
OCDO / cmso
CMSO - Computational Material Sample Ontology
computational-materials-science crystal-structure ontology computational-sample
7
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.
allen-cahn cahn-hilliard dendrite fortran fortran90 gfortran ifort phase-field phase-field-method computational-materials-science dislin finite-difference-method kobayashi modeling-and-simulation scientific-visualization
Language:Fortran 7
vpasumarthi / PyCD
Open-source, cross-platform application supporting lattice-based kinetic Monte Carlo simulations in crystalline systems
kinetic-monte-carlo molecular-simulation python computational-materials-science
Language:Python 7
JuDFTteam / aiida-jutools
Tools for simplifying daily work with the AiiDA workflow engine
aiida computational-materials-science computational-science dft forschungszentrum-juelich high-throughput judft materials-informatics materials-science provenance toolkit utility workflow pandas data-science density-functional-theory
Language:Python 6
oashour / vesta-espresso
A command-line tool and Mac App for opening Quantum ESPRESSO files with VESTA
computational-materials-science condensed-matter-physics crystallography quantum-chemistry
Language:Python 5
zhubonan / CellBase.jl
Package providing base types for representing/manipulating periodic crystal structures.
computational-materials-science crystallography
Language:Julia 5
amkrajewski / mpdd-alignn
MPDD Calculator for Atomistic Line Graph Neural Network Deployment
computational-materials-science data-infrastructure machine-learning model-deployment mpdd phases-research-lab
Language:Python 4
ORNL / CabanaPF
Phase-field with Cabana
cabana computational-materials-science kokkos phase-field
Language:C++ 4