Quantum-Accelerators/quacc

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

Language: Python - Size: 65.2 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 216 - Forks: 58

vpasumarthi/PyCD

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

Language: Python - Size: 4.35 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 7 - Forks: 2

microsoft/mattersim

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

Language: Jupyter Notebook - Size: 73.5 MB - Last synced at: 5 days ago - Pushed at: 22 days ago - Stars: 411 - Forks: 52

izzuddinafif/perovskite-cation-analyzer

Python toolkit for analyzing mixed-cation perovskites (e.g., Cs0.5A0.5PbI3). Features unique structure generation, bond/strain analysis, tolerance factor calculation, and UV-Vis calibration. Aids research on cation arrangement effects on optoelectronic properties & stability.

Language: Python - Size: 23.4 KB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 0 - Forks: 0

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: Python - Size: 826 MB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 189 - Forks: 34

CederGroupHub/chgnet

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

Language: Python - Size: 13.1 MB - Last synced at: 6 days ago - Pushed at: about 2 months ago - Stars: 307 - Forks: 79

molssi-seamm/table_step

A SEAMM plug-in for data tables in a flowchart.

Language: Python - Size: 6.94 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 0 - Forks: 0

molssi-seamm/seamm

The core of the SEAMM environment and graphical interface.

Language: Python - Size: 9.25 MB - Last synced at: 13 days ago - Pushed at: 13 days ago - Stars: 12 - Forks: 2

molssi-seamm/lammps_step

A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.

Language: Python - Size: 13.8 MB - Last synced at: 14 days ago - Pushed at: 14 days ago - Stars: 2 - Forks: 2

molssi-seamm/seamm_ff_util

Read and write forcefields, assigns them to molecules, and create energy expressions.

Language: Python - Size: 6.04 MB - Last synced at: 16 days ago - Pushed at: 16 days ago - Stars: 0 - Forks: 1

SMTG-Bham/easyunfold

Band structure unfolding made easy!

Language: Python - Size: 233 MB - Last synced at: 8 days ago - Pushed at: 10 days ago - Stars: 53 - Forks: 11

JuDFTteam/best-of-atomistic-machine-learning

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

Size: 5.99 MB - Last synced at: 11 days ago - Pushed at: 11 days ago - Stars: 498 - Forks: 44

JaGeo/LobsterPy

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

Language: Python - Size: 146 MB - Last synced at: 8 days ago - Pushed at: 22 days ago - Stars: 88 - Forks: 32

ORNL/CabanaPD

Peridynamics with the Cabana library

Language: C++ - Size: 545 KB - Last synced at: 21 days ago - Pushed at: 21 days ago - Stars: 21 - Forks: 12

molssi-seamm/loop_step

A SEAMM plug-in which provides loops in flowcharts.

Language: Python - Size: 7.56 MB - Last synced at: 25 days ago - Pushed at: 25 days ago - Stars: 1 - Forks: 0

LLNL/ExaCA

Cellular automata code for alloy nucleation and solidification written with Kokkos

Language: C++ - Size: 7.68 MB - Last synced at: 14 days ago - Pushed at: 26 days ago - Stars: 68 - Forks: 21

molssi-seamm/read_structure_step

A SEAMM plug-in to read and write common formats in computational chemistry

Language: Python - Size: 8.26 MB - Last synced at: 26 days ago - Pushed at: 26 days ago - Stars: 0 - Forks: 2

molssi-seamm/from_smiles_step

A SEAMM plug-in for creating structures from a SMILES string.

Language: Python - Size: 5.31 MB - Last synced at: 2 days ago - Pushed at: 26 days ago - Stars: 0 - Forks: 0

molssi-seamm/molsystem

Molsystem provides a general class for handling molecular and periodic systems

Language: Python - Size: 9.25 MB - Last synced at: 26 days ago - Pushed at: 26 days ago - Stars: 4 - Forks: 2

jan-janssen/LangSim

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

Language: Jupyter Notebook - Size: 41.8 MB - Last synced at: 21 days ago - Pushed at: 8 months ago - Stars: 63 - Forks: 14

osscar-org/quantum-mechanics

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

Language: Jupyter Notebook - Size: 30.9 MB - Last synced at: 23 days ago - Pushed at: 8 months ago - Stars: 112 - Forks: 36

SMTG-Bham/ThermoParser

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

Language: Python - Size: 198 MB - Last synced at: 8 days ago - Pushed at: about 1 month ago - Stars: 52 - Forks: 16

enze-chen/grip

Grand canonical optimization of grain boundary phases.

Language: Python - Size: 2.99 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 19 - Forks: 3

bdroidd/investigating-LK99-claims-w.TDA

A repository for a corresponding study that investigates the structure of the LK-99 material using topological data analysis techniques to challenge superconductivity claims.

Language: Jupyter Notebook - Size: 228 KB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 1 - Forks: 0

molssi-seamm/control_parameters_step

A plug-in for control parameters, e.g. command line arguments, for SEAMM

Language: Python - Size: 6.35 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 0 - Forks: 1

molssi-seamm/mopac_step

A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC.

Language: Python - Size: 10.3 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 2 - Forks: 3

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: Python - Size: 26.5 MB - Last synced at: 13 days ago - Pushed at: about 2 months ago - Stars: 24 - Forks: 5

molssi-seamm/molssi-seamm.github.io

Web pages for SEAMM

Language: Makefile - Size: 69.7 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 0 - Forks: 2

Todtheguy/VXP-Notebook

Notebook for Accelerating Materials Discovery with AI VIP at Georgia Tech

Size: 92.8 KB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 0 - Forks: 0

JuDFTteam/FLEUR

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

Language: Fortran - Size: 74.4 MB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 13 - Forks: 2

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 Notebook - Size: 15.6 MB - Last synced at: 14 days ago - Pushed at: 2 months ago - Stars: 9 - Forks: 1

JuDFTteam/aiida-fleur

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

Language: Python - Size: 452 MB - Last synced at: 13 days ago - Pushed at: about 2 months ago - Stars: 14 - Forks: 8

molssi-seamm/dftbplus_step

A plug-in for DFTB+ in a SEAMM flowchart

Language: Python - Size: 48.8 MB - Last synced at: 14 days ago - Pushed at: 3 months ago - Stars: 2 - Forks: 2

molssi-seamm/psi4_step

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

Language: Python - Size: 7.35 MB - Last synced at: about 2 months ago - Pushed at: 3 months ago - Stars: 5 - Forks: 1

molssi-seamm/forcefield_step

A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.

Language: Python - Size: 9.31 MB - Last synced at: 19 days ago - Pushed at: 2 months ago - Stars: 0 - Forks: 2

Minoru938/CSPML

Original implementation of CSPML

Language: Jupyter Notebook - Size: 1.32 MB - Last synced at: about 1 month ago - Pushed at: 6 months ago - Stars: 24 - Forks: 8

OCDO/cmso

CMSO - Computational Material Sample Ontology

Size: 6.91 MB - Last synced at: about 2 months ago - Pushed at: 2 months ago - Stars: 7 - Forks: 1

molssi-seamm/packmol_step

A SEAMM plug-in for building periodic boxes of fluid using Packmol

Language: Python - Size: 8.4 MB - Last synced at: 2 months ago - Pushed at: 3 months ago - Stars: 1 - Forks: 1

molssi-seamm/crystal_builder_step

A SEAMM plug-in for building crystals from prototypes.

Language: TeX - Size: 4.12 MB - Last synced at: 8 days ago - Pushed at: almost 2 years ago - Stars: 1 - Forks: 1

JuDFTteam/aiida-kkr

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

Language: Python - Size: 363 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 14 - Forks: 10

ORNL/CabanaPF

Phase-field with Cabana

Language: C++ - Size: 85.9 KB - Last synced at: about 2 months ago - Pushed at: 4 months ago - Stars: 4 - Forks: 2

lamalab-org/structuregraph-helpers

Helpers for working with pymatgen structure graphs.

Language: Python - Size: 140 KB - Last synced at: 6 days ago - Pushed at: 4 months ago - Stars: 11 - Forks: 2

marvel-nccr/quantum-mobile

A Virtual Machine for computational materials science

Language: Python - Size: 10.2 MB - Last synced at: 7 days ago - Pushed at: about 1 year ago - Stars: 92 - Forks: 32

JuDFTteam/masci-tools

Post-processing toolkit for electronic structure calculations

Language: Python - Size: 115 MB - Last synced at: 7 days ago - Pushed at: 7 days ago - Stars: 17 - Forks: 10

tldr-group/ImageRep

Prediction of microstructural representativity from a single image

Language: Python - Size: 5.73 MB - Last synced at: 12 days ago - Pushed at: 12 days ago - Stars: 3 - Forks: 0

amkrajewski/mpdd-alignn Fork of usnistgov/alignn

MPDD Calculator for Atomistic Line Graph Neural Network Deployment

Language: Python - Size: 151 MB - Last synced at: 8 months ago - Pushed at: 8 months ago - Stars: 4 - Forks: 1

molssi-seamm/seamm_widgets

Custom widgets to support the MolSSI Framework

Language: Python - Size: 5.77 MB - Last synced at: about 2 months ago - Pushed at: 8 months ago - Stars: 2 - Forks: 2

molssi-seamm/seamm_util

Utility classes and functions that support other MolSSI tools

Language: Python - Size: 3.31 MB - Last synced at: 7 days ago - Pushed at: 16 days ago - Stars: 1 - Forks: 3

Shahid718/Fortran-Phase-field-codes-using-Internal-Procedures

The repository contains phase field codes using internal procedures. The codes are 2D and are not optimized

Language: Fortran - Size: 4.67 MB - Last synced at: 10 months ago - Pushed at: 10 months ago - Stars: 0 - Forks: 0

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 Notebook - Size: 2.53 MB - Last synced at: about 2 months ago - Pushed at: about 2 years ago - Stars: 17 - Forks: 4

tapashreepradhan/LLM-materialsChem-hack24

repo for LLM for Materials and Chemistry Hackathon 2024

Language: Jupyter Notebook - Size: 844 KB - Last synced at: 10 months ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 1

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: Fortran - Size: 26.6 MB - Last synced at: 10 months ago - Pushed at: 10 months ago - Stars: 7 - Forks: 1

Shahid718/Programming-Phase-field-in-Fortran

The repository contains phase field codes using index array programming technique. The codes are 2D and are not optimized.

Language: Fortran - Size: 4.41 MB - Last synced at: 10 months ago - Pushed at: 10 months ago - Stars: 3 - Forks: 1

molssi-seamm/seamm-cookiecutter

A cookiecutter template for a plugin for SEAMM Flowcharts

Language: Python - Size: 3.38 MB - Last synced at: 11 days ago - Pushed at: over 2 years ago - Stars: 2 - Forks: 1

JuDFTteam/aiida-jutools

Tools for simplifying daily work with the AiiDA workflow engine

Language: Python - Size: 36.3 MB - Last synced at: about 2 months ago - Pushed at: 11 months ago - Stars: 6 - Forks: 6

zhubonan/CellBase.jl

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

Language: Julia - Size: 320 KB - Last synced at: 12 days ago - Pushed at: about 1 year ago - Stars: 5 - Forks: 0

Ocean-JH/CMS_Notes

Notes of Computational Materials Science: From Algorithm principle to Code Implementation

Language: Jupyter Notebook - Size: 6.97 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 1 - Forks: 0

JuDFTteam/JuKKR

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

Language: Fortran - Size: 224 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 6 - Forks: 2

oashour/vesta-espresso

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

Language: Python - Size: 9.21 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 3 - Forks: 0

JiajunZhou96/Cage-VAE

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

Language: Python - Size: 38.2 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 5 - Forks: 0

jbarciv/DNN-FittyPlot

Useful code for GPU simulations, data plotting, and automated data fitting

Language: Jupyter Notebook - Size: 25.5 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 3 - Forks: 0

NabKh/DFT_Python-Tools

Density functional theory: Quantum Espresso & Projected Electronic Band Structure

Language: Python - Size: 22.3 MB - Last synced at: over 1 year ago - Pushed at: over 4 years ago - Stars: 2 - Forks: 0

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 Notebook - Size: 1.02 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 0

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: MATLAB - Size: 142 KB - Last synced at: almost 2 years ago - Pushed at: about 4 years ago - Stars: 10 - Forks: 1

molssi-seamm/custom_step

A step in the workflow for custom Python code

Language: Python - Size: 2.03 MB - Last synced at: 9 days ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

molssi-seamm/seamm_jobserver

The JobServer for the SEAMM environment.

Language: Python - Size: 6.15 MB - Last synced at: 3 months ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 2

molssi-seamm/supercell_step

A SEAMM plug-in for building supercells of periodic systems.

Language: Python - Size: 4.55 MB - Last synced at: 3 months ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

molssi-seamm/set_cell_step

A SEAMM plug-in for setting the periodic (unit) cell.

Language: Python - Size: 2.79 MB - Last synced at: 6 days ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0

molssi-seamm/solvate_step

Language: Python - Size: 59.6 KB - Last synced at: 3 months ago - Pushed at: about 4 years ago - Stars: 0 - Forks: 0

molssi-seamm/system_step

A step for working with the molecular/crystal system in SEAMM

Language: Python - Size: 84 KB - Last synced at: 3 months ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0