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aimd

aimd_toolkit

This a toolkit repository to read, and analysis ab initio molecular dynamics simulations

atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

awesome-python-applications

💿 Free software that works great, and also happens to be open-source Python.

bestpractices

Things that you should (and should not) do in your Materials Informatics research.

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

flasky

Companion code to my O'Reilly book "Flask Web Development", second edition.

interface_stability

ipv6-hosts

Fork of https://code.google.com/archive/p/ipv6-hosts/

lev00

L. N. Kantorovich, User-friendly visualisation program for ab initio DFT codes VASP, SIESTA, QE and QUICKSTEP, 1996-2012, unpublished.

mapidoc

Public repo for Materials API documentation

matgenb

Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.

miworkshop

ml-identify-battery-degradation

paper_writing_guide

Shyue Ping's guidelines for paper writing

periodic-table-plotter

Make periodic table map plots and pettifor-style trend plots.

perovskite-oxide-stability-prediction

code package with elemental property dictionary that trains a model based on training dataset and gives prediction on new perovskite compounds

phonopy

Phonon code

pylada-light

A physics computational framework for python and ipython

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.

pymatgen-diffusion

This add-on to pymatgen provides tools for analyzing diffusion in materials.

pymatgen-notebook

pymatgen_examples

Some examples of using pymatgen code

python

Python脚本。模拟登录知乎， 爬虫，操作excel，微信公众号，远程开机

sisso

A compressed-sensing method for systematically identifying efficient physical models of materials properties

supercell

The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.

topological_analysis

Topological analysis for Li local space, site, pathway in crystal structures

wtfpython-cn

wtfpython的中文翻译/施工结束/ 能力有限，欢迎帮我改进翻译

wxpy

微信机器人 / 可能是最优雅的微信个人号 API ✨✨

xx-net

a web proxy tool