kick-h Goto Github PK

almdar9

Config files for my GitHub profile.

autoclock2xmu

厦门大学疫情自动打卡

cuda-programming

Sample codes for my CUDA programming book

data-monolayer-confined-water-phase-diagram

Scripts, codes, and initial structures required to reproduce the phase diagram of monolayer nanoconfined water.

deepfacelive

Real-time face swap for PC streaming or video calls

docs

TensorFlow documentation

dpdata

Manipulating DeePMD-kit, VASP, LAMMPS data formats.

dpgen

The deep potential generator

dynden

for_gpumd

Some examples of GPUMD

gpumd

Graphics Processing Units Molecular Dynamics

gpyumd

A Python interface for GPUMD

kenote

Some records in the process of learning molecular dynamics

kexu.github.io

lsqt-jupyter

A tutorial on the linear scaling quantum transport methods using Jupyter (with Python3)

molecular-dynamics-modeling

Build molecules, Molecular dynamics, LAMMPS, VMD, OVITO, GNUPLOT, PYTHON

molecular-dynamics-simulation

Sample codes for my book on molecular dynamics simulation

my_experience

nep-water

Examples of nep-water potential functions, including NEP training procedures and GPUMD molecular dynamics, etc.

nep_deepmd_mutual_conversion

nepx

A tools to process the outputdata from NEP, include the MD part from GPUMD. NEPX, x is everything.

opensource.guide

📚 Community guides for open source creators

ovito_python_modifier_db

Collection of python script modifiers for OVITO Pro (https://www.ovito.org)

phonondb

URL links to phonondb data

pizza

Pizza.py is a loosely integrated collection of tools written in Python, many of which provide pre- and post-processing capability for the LAMMPS molecular dynamics package.

pynep

A python interface of NEP

raspa2

Classical molecular simulation code

supporting-info

This GitHub repository contains additional information supporting published manuscripts

thermo-8-17

GPUMD and LAMMPS helper functions for thermal computations

turbosoap

TurboSOAP machine learning descriptor interface for dscribe