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3d-dart

Standalone code for 3D-DART (originally developed by Marc van Dijk)

3dmol.js

WebGL accelerated JavaScript molecular graphics library

accdb

A Computational Chemistry DataBase

alphafold

Open source code for AlphaFold.

ase_ani

ANI-1 neural net potential with python interface (ASE)

auto-mech-docs

central repository for Auto-Mech codes

autochem

tools for manipulating molecular descriptors

awesome-english-ebooks

经济学人(含音频)、纽约客、卫报、连线、大西洋月刊等英语杂志免费下载,支持epub、mobi、pdf格式, 每周更新

bagel

Brilliantly Advanced General Electronic-structure Library

berkeley-stat-157

Homepage for STAT 157 at UC Berkeley

biomedr

generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions.

c9-python-getting-started

Sample code for Channel 9 Python for Beginners course

ccompilerx

Chemical Compiler to convert C like code to CAIN XML file

cheatsheets

Official Matplotlib cheat sheets

coursera-ml-andrewng-notes

吴恩达老师的机器学习课程个人笔记

cp2k

Quantum chemistry and solid state physics software package

d2l-pytorch

This project reproduces the book Dive Into Deep Learning (www.d2l.ai), adapting the code from MXNet into PyTorch.

d2l-zh

《动手学深度学习》：面向中文读者、能运行、可讨论。英文版即伯克利“深度学习导论”教材。

deeplytough

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

deeptime

Deep learning meets molecular dynamics.

dive-into-dl-pytorch

本项目将《动手学深度学习》(Dive into Deep Learning)原书中的MXNet实现改为PyTorch实现。

dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.

equiformer_v2

[arXiv'23] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

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.

ferminet

An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations

gnnpapers

Must-read papers on graph neural networks (GNN)

google-access-helper

谷歌访问助手破解版

graphormer

Graphormer is a general-purpose deep learning backbone for molecular modeling.

hello_world

My first Repository: Hello_World