zhenming-xu Goto Github PK

bapt

Band alignment plotting tool

bestpractices

Things that you should (and should not) do in your Materials Informatics research.

bond-length-calculator

calculate_u_vasp

Calculation of Hubbard U using VASP using linear response method developed by Matteo Cococcioni et.al

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

chemdataextractor2

ChemDataExtractor Version 2.0

chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling

code-wsy

Config files for my GitHub profile.

conquest-release

Files for CONQUEST public release

convtest

A simple code for plane wave cutoff and kmesh convergence test

cp2k-input-tools

Fully validating pure-python CP2K input file tools including preprocessing capabilities

cp2k-pdb2xdatcar

A C program to convert CP2K PDB trajectory file to VASP XDATCAR format

cryspnet

cryspy

CrySPY is a crystal structure prediction tool written in Python.

data-and-codes-for-anion-charge-lattice-volume-dependent-li-ion-migration-

Data and Codes for the paper of "Anion charge and lattice volume dependent Li ion migration in compounds with the face-centered cubic anion frameworks"

data-driven-first-principles-methods-for-the-study-and-design-of-alkali-superionic-conductors

Jupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkali Superionic Conductors"

debug_for_pymatgen

Log10 revision for the script of diffusion_analyzer.py

deepks-kit

a package for developing machine learning-based chemically accurate energy and density functional models

deepmd-kit

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

defap

DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and rapid exploration is supported through the use of autoplotting with carefully considered automatic data labelling and simplification options enabling production of publication quality plots.

defect-formation-calculation

dft-book

A book on modeling materials using VASP, ase and vasp

dmcp

dos_and_band_plot

dpdata

Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.

dpdispatcher

generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish

dpgen

The deep potential generator

dynaphopy

Phonon Analysis from Molecular Dynamics Data

easyunfold

Unfolding band structures made easy

effmass

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