Topic: computational-materials-science Goto Github
Some thing interesting about computational-materials-science
Some thing interesting about computational-materials-science
computational-materials-science,Phase-field code in MATLAB to solve the phase-field model of Fan & Chen for Grain Growth phenomena in 2D
User: abhinavroy1999
computational-materials-science,Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
Organization: cedergrouphub
Home Page: https://doi.org/10.1038/s42256-023-00716-3
computational-materials-science,Grand canonical optimization of grain boundary phases.
User: enze-chen
computational-materials-science,This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational materials science
User: jageo
Home Page: https://jageo.github.io/Advanced_Jobflow_Tutorial/
computational-materials-science,Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
User: jageo
Home Page: https://jageo.github.io/LobsterPy/
computational-materials-science,Useful code for GPU simulations, data plotting, and automated data fitting
User: jbarciv
computational-materials-science,Code Implementation of Deep Generative Design of Porous Organic Cages via a Variational Autoencoder
User: jiajunzhou96
Home Page: https://pubs.rsc.org/en/content/articlelanding/2023/dd/d3dd00154g
computational-materials-science,AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
Organization: judftteam
Home Page: https://aiida-fleur.readthedocs.io
computational-materials-science,Tools for simplifying daily work with the AiiDA workflow engine
Organization: judftteam
computational-materials-science,AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.
Organization: judftteam
Home Page: https://aiida-kkr.readthedocs.io
computational-materials-science,🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Organization: judftteam
computational-materials-science,Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
Organization: judftteam
Home Page: https://www.flapw.de
computational-materials-science,Full-potential Korringa-Kohn-Rostoker Green function code JuKKR: All-electron DFT (repo mirror)
Organization: judftteam
Home Page: https://jukkr.fz-juelich.de/
computational-materials-science,Post-processing toolkit for electronic structure calculations
Organization: judftteam
Home Page: https://masci-tools.readthedocs.io
computational-materials-science,Helpers for working with pymatgen structure graphs.
User: kjappelbaum
Home Page: https://structuregraph-helpers.readthedocs.io
computational-materials-science,Cellular automata code for alloy nucleation and solidification written with Kokkos
Organization: llnl
computational-materials-science,A Virtual Machine for computational materials science
Organization: marvel-nccr
Home Page: https://quantum-mobile.readthedocs.io
computational-materials-science,Original implementation of CSPML
User: minoru938
computational-materials-science,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.
User: minoru938
computational-materials-science,A step in the workflow for custom Python code
Organization: molssi-seamm
computational-materials-science,A plug-in for DFTB+ in a SEAMM flowchart
Organization: molssi-seamm
computational-materials-science,A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.
Organization: molssi-seamm
computational-materials-science,A SEAMM plug-in which provides loops in flowcharts.
Organization: molssi-seamm
computational-materials-science,Molsystem provides a general class for handling molecular and periodic systems
Organization: molssi-seamm
computational-materials-science,A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC.
Organization: molssi-seamm
computational-materials-science,A SEAMM plug-in for building periodic boxes of fluid using Packmol
Organization: molssi-seamm
computational-materials-science,A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.
Organization: molssi-seamm
computational-materials-science,The core of the SEAMM environment and graphical interface.
Organization: molssi-seamm
Home Page: https://molssi-seamm.github.io
computational-materials-science,A cookiecutter template for a plugin for SEAMM Flowcharts
Organization: molssi-seamm
computational-materials-science,Utility classes and functions that support other MolSSI tools
Organization: molssi-seamm
computational-materials-science,Custom widgets to support the MolSSI Framework
Organization: molssi-seamm
computational-materials-science,Density functional theory: Quantum Espresso & Projected Electronic Band Structure
User: nabkh
computational-materials-science,A command-line tool and Mac App for opening Quantum ESPRESSO files with VESTA
User: oashour
computational-materials-science,CMSO - Computational Material Sample Ontology
Organization: ocdo
computational-materials-science,Notes of Computational Materials Science: From Algorithm principle to Code Implementation
User: ocean-jh
computational-materials-science,Software to simulate heat transfer and fluid flow in additive manufacturing using OpenFOAM
Organization: ornl
Home Page: https://ornl.github.io/AdditiveFOAM/
computational-materials-science,Peridynamics with the Cabana library
Organization: ornl
computational-materials-science,Phase-field with Cabana
Organization: ornl
computational-materials-science,A collection of interactive notebooks to explain concepts of quantum mechanics and related topics
Organization: osscar-org
computational-materials-science,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.
Organization: phasesresearchlab
Home Page: https://pysipfenn.org
computational-materials-science,atomRDF is a python tool for ontology-based creation, manipulation, and quering of structures. atomRDF uses the Computational Material Sample Ontology (CMSO).
Organization: pyscal
Home Page: https://atomrdf.pyscal.org
computational-materials-science,quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Organization: quantum-accelerators
Home Page: https://quantum-accelerators.github.io/quacc/
computational-materials-science,This repository demonstrates the use of whole array technique in Fortran programming language for phase-field codes. The codes are 2D.
User: shahid718
computational-materials-science,The repository contains phase field codes using index array programming technique. The codes are 2D and are not optimized.
User: shahid718
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.
Organization: smtg-bham
Home Page: https://doped.readthedocs.io
computational-materials-science,Band structure unfolding made easy!
Organization: smtg-bham
Home Page: https://smtg-bham.github.io/easyunfold/
computational-materials-science,A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.
Organization: smtg-bham
Home Page: https://smtg-bham.github.io/ThermoParser/
computational-materials-science,Contains the ipynb notebooks where I implemented the concepts taught in the Phase Field Modelling course on NPTEL in python
User: tapashreepradhan
computational-materials-science,Open-source, cross-platform application supporting lattice-based kinetic Monte Carlo simulations in crystalline systems
User: vpasumarthi
computational-materials-science,Package providing base types for representing/manipulating periodic crystal structures.
User: zhubonan
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.