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2017-cmp

computational physics class - 2017 fall

allm

ALLM: Active Learning for Accelerated Design of Layered Materials

atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

awesome-pipeline

A curated list of awesome pipeline toolkits inspired by Awesome Sysadmin

cdvae

An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]

cryspy

Website and document: https://tomoki-yamashita.github.io/CrySPY

cu-clusters

Cu clusters obatained from Deep learning based global optimization

custodian

A simple, robust and flexible just-in-time job management framework in Python.

dag-diagram

VUE plugin for DAG graph , u can use it 4 flow diagram or machine learning visualization

deepmd-kit

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

deepmd_vasp_test

deepmind-research

This repository contains implementations and illustrative code to accompany DeepMind publications

dftk.jl

Density-functional toolkit

dpdata

Manipulating DeePMD-kit, VASP, LAMMPS data formats.

dpdb

dpdispatcher

dpgen

The deep potential generator

flask_matflow

flask_template_auth_with_dash

Flask_template_auth_with_Dash

gasp-python

Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.

gese2

GeSe monolayer

global_optimization

A collection of Global Opitimization Algorithm

haidi-ustc.github.io

hartreefock

A simple Fortran 90 Hartree Fock code

image

learnpython

以撸代码的形式学习Python

magnetic_materials_web

This is a flask based web for magnetic materials

maptool

Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.

maptools

A open source program for materials simulation data process, which is mainly based on Pymatgen code

matgl

Graph deep learning library for materials