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af-

一个自定义填充化学式特征的即时软件

ai-learn

人工智能学习路线图，整理近200个实战案例与项目，免费提供配套教材，零基础入门，就业实战！包括：Python，数学，机器学习，数据分析，深度学习，计算机视觉，自然语言处理，PyTorch tensorflow machine-learning,deep-learning data-analysis data-mining mathematics data-science artificial-intelligence python tensorflow tensorflow2 caffe keras pytorch algorithm numpy pandas matplotlib seaborn nlp cv等热门领域

amset

Electronic transport properties from first-principles calculations

astroquery

Functions and classes to access online data resources. Maintainers: @keflavich and @bsipocz

automatminer

An automatic engine for predicting materials properties.

banddownfolder

Downfold electron/phonon/magnon/etc Hamiltonian

bayesianoptimization

A Python implementation of global optimization with gaussian processes.

catboost

A fast, scalable, high performance Gradient Boosting on Decision Trees library, used for ranking, classification, regression and other machine learning tasks for Python, R, Java, C++. Supports computation on CPU and GPU.

cdvae

An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

cp2k

Quantum chemistry and solid state physics software package

deeplearning_lhy21_notes

深度学习 李宏毅 2021 学习笔记

demo-afs.github.io

dlaicourse

Notebooks for learning deep learning

dscribe

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

gephi

Gephi - The Open Graph Viz Platform

get_tdb

爬取tdb文件并做文本去重和关键字提取

hv_lammps_phasego

lammps_trace_msd

JSKnb

mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

machine-learning-session

madelung-potential

calculate madelung potential from VASP CONTCAR file

maml

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

matminer

data mining for Materials Science

mechelastic

This python scripts can be used to calculate some important physical properties such as elastic moduli, melting temperature, Debye temperature, elastic wave velocities, and elastic anisotropy for all crystalline systems using the VASP output data for elastic tensor calculation. It can also be used to test the mechanical stability of any bulk system. It reads the elastic matrix written in the OUTCAR file. If not provided by user, this script will read the crystal type from the OUTCAR file.

medical_statistics-

megnet

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

mendeleev

This python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.

ml-visuals

Visuals contains figures and templates which you can reuse and customize to improve your scientific writing.