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100-days-of-ml-code

100-Days-Of-ML-Code中文版

3ddelaunay

aenet

Atomic interaction potentials based on artificial neural networks

ailearning

AiLearning: 机器学习 - MachineLearning - ML、深度学习 - DeepLearning - DL、自然语言处理 NLP

ase

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

awesome-python

A curated list of awesome Python frameworks, libraries, software and resources

bayesian-neural-networks

Pytorch implementations of Bayes By Backprop, MC Dropout, SGLD, the Local Reparametrization Trick, KF-Laplace, SG-HMC and more

bdmi-2020s

Big Data and Machine Intelligence Course in Spring 2020.

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

deeplearning_ai_books

deeplearning.ai（吴恩达老师的深度学习课程笔记及资源）

delaunay

cluster site detection baseon on Delaunay

dscribe

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

dscribe-1

megnet、schnet、soap、cm、acsf...

excise

测试

fec_prediction

FeC clusters prediction

gcnn_bond_embedding

gemnet_pytorch

GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)

graphormer

Graphormer is a deep learning package that allows researchers and developers to train custom models for molecule modeling tasks. It aims to accelerate the research and application in AI for molecule science, such as material design, drug discovery, etc.

lhy_machine_learning

李宏毅2021春季机器学习课程课件及作业

machine_learning

周志华《机器学习》阅读笔记

ptcluster

Site recognitioon for Pt cluster

ptcom

pumpkin-book

《机器学习》（西瓜书）公式推导解析，在线阅读地址：https://datawhalechina.github.io/pumpkin-book

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

python-100-days

Python - 100天从新手到大师

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

scientific-visualization-book

An open access book on scientific visualization using python and matplotlib

scripts

Some usefull scripts for deep learning potential, crystal structure preditction , lammps and so on

sgcnn

Slab graph convolutional neural networks for predicting surface-related material properties

sod

Site-Occupation Disorder