tcheng-gogo

TaskMatrix

nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

f90wrap

F90 to Python interface generator with derived type support

DeepH-pack

Deep neural networks for density functional theory Hamiltonian.

gemnet_pytorch

GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)

pyprocar

A Python library for electronic structure pre/post-processing

dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

VASP

Python program to evaluate off-resonance Raman activity using VASP code as the backend.

supercell

The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.

phoebe

A high-performance framework for solving phonon and electron Boltzmann equations

chenggroup.github.io

XMU Chenglab Wiki

ONCVPSP

Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format

ML-in-chemistry-101

The course materials for "Machine Learning in Chemistry 101"

reacnetgenerator

an automatic reaction network generator for reactive molecular dynamics simulation

VASPBERRY

Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code

GB_code

A grain boundary generation code

ppafm

Classical force field model for simulating atomic force microscopy images.

citable-data

Data, in citable form, produced by the Coudert research group

flare_pp

A many-body extension of the FLARE code.

kproj

KPROJ: A Band Unfolding Program

Vasptools

some toolkits for VASP

gosam

generator of simple atomistic models

automag

Automatic search for the most stable magnetic state of a given structure

new-comer-tutorial

新生入学培训资料

catmap

Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

Chapter13-tutorial

Interpretable_AI_for_battery

Interpretable learning for electrode-voltage prediction and design of multivalent metal-ion batteries

NNREAX

NN PES for reactions.

AI_for_2D_FM_materials

High-throughput calculations and machine learning for discovering 2D ferromagnetic materials

y2mn2o7-selectivity

Repository containing code/data associated with manuscript "Selectivity in materials synthesis via thermochemical connectivity in hyperdimensional phase space".