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aicon2

AICON2: A program for calculating transport properties quickly and accurately

berrypi

Software to study polarization of crystalline solids with density functional all-electron package

chemical-data-download

Download Dataset (MP, OQMD, AFLOW, JARVIS etc.) using Matminer, Restful API and AFLUX

cp2k

Quantum chemistry and solid state physics software package

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

dev-sidecar

开发者边车，github打不开，github加速，git clone加速，git release下载加速，stackoverflow加速

effmass

Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.

exp.-formation-enthalpies

fourphonon

Our paper has been accepted at Comput Phys Commun and is available online: https://doi.org/10.1016/j.cpc.2021.108179. We highly recommend you put your related questions in 'Discussions' section.

g33-piezoelectric-constant

MWE of script used to find the g33 piezoelectric constant from force and voltage data.

gpumd

Graphics Processing Units Molecular Dynamics

jarvis

JARVIS-Tools: an open-source software package for data-driven atomistic materials design

lammps

Public development project of the LAMMPS MD software package

liyuxin

mapidoc

Public repo for Materials API documentation

materialproject_project

This repository provides an overview of the current attempts to scrape data from the materials project website using the Pymatgen library and API

matlady

A MATlab toolkit for LAttice DYnamics calculations based on empirical potentials

matminer

Data mining for materials science

matminer_examples

A repo of examples for the matminer (https://github.com/hackingmaterials/matminer) code

ml_b-c-n

mpipymc

A python based, MPI enabled, Monte-Carlo calculation of 2D system using Metropolis algorithm.

nep_cpu

CPU version of NEP

oxi_diel_db

Database and machine learning prediction models of dielectric constants of oxides obtained by first principles calculations.

protein-prediction

Ab initio protein prediction code based on USPEX

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

python-ace

qe-piezo

Piezoelectricity using Quantum ESPRESSO

quip

libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io

research-method

论文写作与资料分享

scm2020

Repositório da disciplina Simulação Computacional dos Materiais, IFUSP, 2020