computational-materials-science

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.

dft vasp computational-chemistry defects ab-initio semiconductors doping pymatgen defect-formation-energy point-defects computational-materials-science fermi-level defect-thermodynamics defect-levels transition-levels shakenbreak defect-calculation

UpdatedJul 11, 2025
Python

osscar-org /quantum-mechanics

Star116

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

jupyter quantum-mechanics molecular-dynamics statistical-mechanics solid-state-physics jupyter-notebooks interactive-notebooks computational-materials-science band-theory

UpdatedJun 5, 2025
Jupyter Notebook

JaGeo /LobsterPy

Star99

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

python computational-chemistry plotting materials-informatics chemical-bonding computational-materials-science

UpdatedJul 11, 2025
Python

marvel-nccr /quantum-mobile

Star94

A Virtual Machine for computational materials science

virtualbox virtual-machine quantum-mobile computational-materials-science

UpdatedMar 19, 2024
Python

LLNL /ExaCA

Star72

Cellular automata code for alloy nucleation and solidification written with Kokkos

cellular-automata kokkos microstructure additive-manufacturing computational-materials-science

UpdatedJul 8, 2025
C++

jan-janssen /LangSim

Star64

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

atomistic-simulations computational-materials-science large-language-models langchain

UpdatedOct 23, 2024
Jupyter Notebook

SMTG-Bham /easyunfold

Star53

Band structure unfolding made easy!

dft vasp disorder computational-chemistry defects ab-initio unfolding electronic-structure symmetry-breaking computational-materials-science band-structure-unfolding

UpdatedJul 12, 2025
Python

SMTG-Bham /ThermoParser

Star52

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

python science materials chemistry physics computational-chemistry matplotlib plotting materials-science tp thermoelectric computational-materials-science

UpdatedMay 9, 2025
Python

abhinavroy1999 /grain-growth-phase-field-code

Star26

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

matlab phase-field-method computational-materials-science

UpdatedApr 9, 2021
MATLAB

ORNL /CabanaPD

Star26

Peridynamics with the Cabana library

high-performance-computing computational-mechanics kokkos cabana peridynamics computational-materials-science

UpdatedJul 7, 2025
C++

Minoru938 /CSPML

Star24

Original implementation of CSPML

machine-learning computational-materials-science crystal-structure-prediction

UpdatedDec 22, 2024
Jupyter Notebook

PhasesResearchLab /pySIPFENN

Star24

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.

materials materials-informatics featurization computational-thermodynamics materials-genome computational-materials-science

UpdatedApr 25, 2025
Python

enze-chen /grip

Star24

Grand canonical optimization of grain boundary phases.

optimization atomistic-simulations grain-boundaries computational-materials-science

UpdatedMay 9, 2025
Python

JaGeo /Advanced_Jobflow_Tutorial

Star17

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

automation computational-chemistry workflows computational-materials-science