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aenet

Atomic interaction potentials based on artificial neural networks

alphafold

Open source code for AlphaFold.

codedump

A folder like its name's description. Kinda of useful, but no one enjoys.

confilter

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

des

Deep eutectic solvent force field parameters (OPLS-DES)

gaml

Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.

il

Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)

jekyll-liquid-debug

jekyll-rtd-theme

GitHub-flavored docs theme for Jekyll, based on sphinx_rtd_theme

libpme6

C++ implementation of the smooth Particle-Mesh Ewald algorithm for dispersive forces

mljr

This python software automates the calculation of experimentally estimated surface tensions using the Lyderson-Joback-Reid method.

myscripts

A folder to store my useful scripts

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

packmol

Packmol

plumed2

Development version of plumed 2

probability_cheatsheet

A comprehensive 10-page probability cheatsheet that covers a semester's worth of introduction to probability.

pyautodock

The Python Codes Refactoring for AutoDock program

pyenv

Simple Python version management

pyrandlib

Many best in class pseudo random generators grouped into one simple library.

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

writings

A folder for interests

zhongxiang117.github.io