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aenet

Atomic interaction potentials based on artificial neural networks

alphafold

Open source code for AlphaFold.

awesome-pytorch-list

A comprehensive list of pytorch related content on github,such as different models,implementations,helper libraries,tutorials etc.

cmake-examples

Useful CMake Examples

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)

e-books

IT technical related e-books and PPT information, continuous updating. For those in need, Keep real, peace and love.

examples

Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.

fftool

Tool to build force field input files for molecular simulation.

gaml

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

gitignore

A collection of useful .gitignore templates

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

leetcode

😏 LeetCode solutions in any programming language | 多种编程语言实现 LeetCode、《剑指 Offer（第 2 版）》、《程序员面试金典（第 6 版）》题解

libpme6

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

ml-nlp

此项目是机器学习(Machine Learning)、深度学习(Deep Learning)、NLP面试中常考到的知识点和代码实现，也是作为一个算法工程师必会的理论基础知识。

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.

quaternion

A brief introduction to the quaternions and its applications in 3D geometry.

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems