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3dmol.js

WebGL accelerated JavaScript molecular graphics library

abinit

The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.

aenet

Atomic interaction potentials based on artificial neural networks

amp-tutorial

ase

Atomic Simulation Environment - mirrored from https://gitlab.com/ase/ase

atomistic-machine-learning-potentials

atomistica

Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS

atomman

Atomistic Manipulation Toolkit

autotst

AutoTST: A framework to perform automated transition state theory calculations

awesome-python-cn

Python资源大全中文版，包括：Web框架、网络爬虫、模板引擎、数据库、数据可视化、图片处理等，由伯乐在线持续更新。

bignamenet_web

bootstrap+jq+...,一个长得好看的网站，还即将变得好用的个人官网

bootout

基于bootstrap实现可视化布局的layoutit.com离线中文版

carbonate

Carbonate 2.0: Now with a SMILES-to-molecule parser, a reasonable API, and some embeddable user interfaces! Summer 2014.

casper

Crystal Structure Prediction

catkit

General purpose tools for high-throughput catalysis

cbox

Easy to use python classes for working with crystallographic objects (space groups, unit cells, sorts, Zelling symbols)

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

chemical-formula

Parse a chemical formula to get a count of each element in a compound

chemistry-pointgroup

Read-only release history for Chemistry-PointGroup

chemopt

Optimizing Chemical Reactions with Deep Reinforcement Learning

chemts

Molecule Design using Monte Carlo Tree Search with Neural Rollout

combo

COMmon Bayesian Optimization

coolprop

Thermophysical properties for the masses

coulomb-matrix

A tool to generate Coulomb matrices from molecules formatted in SMILES.

cryspy

Website and document: https://tomoki-yamashita.github.io/CrySPY

crystal-structure-prediction

Applying Fukui functions on the molecular surface to predict the crystal structure of this molecule

crystalexplorer

Crystal structure prediction Android app

d3-voronoi

Compute the Voronoi diagram of a set of two-dimensional points.

deepchem

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

deeplearning4j

Deep Learning for Java, Scala & Clojure on Hadoop & Spark With GPUs - From Skymind