computational-materials

There are 2 repositories under computational-materials topic.

tilde-lab / awesome-materials-informatics
Curated list of known efforts in materials informatics, i.e. in modern materials science
awesome-list awesome materials materials-science materials-informatics materials-platform materials-discoveries ab-initio crystallography crystal-structure phase-diagrams phase-diagram materials-design materials-data computational-materials materials-genome data-science chemistry atomistic-simulations computational-materials-engineering
472
jcwang587 / cgcnn2
Reproduction of CGCNN for predicting material properties
computational-materials fine-tuning graph-model python
Language:Python 23
mechanoChem / mechanoChemML
mechanoChemML library
machine-learning computational-materials computational-physics
Language:Python 17
tilde-lab / pycrystal
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
abinitio abinitio-simulations crystal-structure crystal first-principles materials-science crystallography crystal-ab-initio gaussian gaussian-lcao emsl computational-chemistry computational-materials atomistic-simulations
Language:Python 12
JiajunZhou96 / PolyCL
Code implementation of PolyCL
computational-materials contrastive-learning polymer representation-learning self-supervised-learning
Language:Python 10
tilde-lab / optimade.science
A "sky-scanner" Optimade browser-only GUI
optimade materials-informatics materials-science materials-data computational-materials computational-materials-engineering materials-platform materials-genome
Language:Svelte 10
RexGalilae / vasp-tools
A suite of scripts and modules that perform menial, tedious and repetitive tasks and operations on VASP files that were hurriedly and haphazardly put together by some intern.
vasp computational-chemistry computational-science computational-physics computational-materials python python3 python-3 python-script python-library vasp-files materials-science
Language:Python 9
liborsold / spinWannier
Tools for handling Wannier models with a spin operator, calculating the Wannier model quality and spin-texture plotting.
computational-materials electronic-structure spintronics vasp wannier
Language:Python 6
NabKh / VASP_OpticalP
The optical properties of 2D materials with the VASP code
density-functional-theory computational-chemistry computational-materials vasp-calculations optical-properties
2
NabKh / Basin_Hopping-QE
Basin-Hopping Monte Carlo (BHMC) algorithm coupled with density functional theory (Quantum espresso) package for unbiased global optimization of clusters and nanoparticles
density-functional-theory quantumespresso computational-physics computational-chemistry computational-materials clusters optimization-algorithms monte-carlo-simulation
Language:Python 1