Wangfeiteng1's repositories
PyBaMM
Fast and flexible physics-based battery models in Python
pytim
a python package for the interfacial analysis of molecular simulations
clash_for_windows_pkg
A Windows/macOS GUI based on Clash
PIMDanalysis2
New PIMD analysis program
trackpy
Python particle tracking toolkit
REMD_analysis
A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations
moltemplate
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
vscode-jupyter
VS Code Jupyter extension
Correlation
This program calculates the main correlation functions of a material: Radial Distribution Function (J(r)), Pair Distribution Function (g(r)) and Plane Angle Distribution (PAD).
lammps
Public development project of the LAMMPS MD software package
deepks-kit
a package for developing machine learning-based chemically accurate energy and density functional models
dpgen
The deep potential generator
chenggroup.github.io
XMU Chenglab Wiki
dpdata
Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.
Tutorials_CP2K
Tutorials on CP2K calculations
ASAP
ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
pycse
Python computations in science and engineering
q-e_schrodinger
Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite
deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
WaterStructureCreator
Package for creating systematically static 2D water structures at surfaces.
scattering
Functions for analyzing molecular simulations according to scattering experiments
water_vhf_analysis
Notebooks and scripts to run VHF analyses of water
MBAR
Multistate Bennett Acceptance Ratio
Electrocatalysis-microkinetic-analysis
Microkinetic models for electrochemical CO stripping and hydrogen oxidation