hityingph

Tutorial-on-atomic-simulations

Tutorials on atomic simulations related to my research

supporting-info

This GitHub repository contains additional information supporting published manuscripts

thermo

GPUMD and LAMMPS helper functions for thermal computations

gpyumd

A Python interface for GPUMD

hityingph.github.io

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

lammps-input-files

LAMMPS inputs and data files

dpdata

Manipulating DeePMD-kit, VASP, LAMMPS data formats.

lammps

Public development project of the LAMMPS MD software package

New-Version-Spectral-decomposition-python-tools

(NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.

programming-math-science

This is a list of links to different freely available learning resources about computer programming, math, and science.

QMOF

Quantum MOF (QMOF) Database

ASAP

ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.

phana

GPUMD-fork

Graphics Processing Units Molecular Dynamics

Molecular-Dynamics-Simulation

Sample codes for my book on molecular dynamics simulation

nequip

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

paper-reading

深度学习经典、新论文逐段精读

pySED-folk

To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.

staeiou.github.io

Github pages