lizhiqiang100 Goto Github PK

academicpages.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

ai2-kit

A toolkit featured artificial intelligence × ab initio for computational chemistry research.

al-folio

A beautiful, simple, clean, and responsive Jekyll theme for academics

aml

A... M... L...

cnt_water

cp2k_kit

cp2k_scripts

deepmd-kit

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

dos-vacf-lammps

Python script for calculating vibrational density of states (DOS) from LAMMPS dump file

dpgen

The deep potential generator

go-gen

Graphene oxide structure generator

gpumd

Graphics Processing Units Molecular Dynamics

gth_pp_bs

lammps

Lammps input files

lammps_tools

Some scripting tools used for lammps input or output

lammps_vibrational_dos

lizhiqiang100

Config files for my GitHub profile.

material_simulation_scripts

Useful scripts for material simulation software & pkgs

modecode

Massively parallel vibrational mode calculator.

mold

Lammps package including square-like well potential to implement Mold integration and Lattice mold techniques

nep_deepmd_mutual_conversion

papers

pimd-f90

PIMD-F90 is a path integral molecular dynamics (PIMD) code written in Fortran-90 for studying nuclear quantum effects in water. The code performs classical MD or links to SIESTA DFT package.

potentials-library

Complete library directory for the potentials Python package, i.e. contains copies of records from potentials.nist.gov

pseudogenerator

The generator of good pseudopotentials for SIESTA code.

psiflow

Interatomic potential development library

shc-python-tools

Python tools for calculating the spectral heat current distribution from LAMMPS NEMD simulations

somd

Molecular dynamics package designed for the SIESTA DFT code.

study

leaninging

tensoap

Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)