Ref. of Codes and Data info.

Here I want to list up userful code for DFT electronic structure calculation results. Recently there are really many tools with open-source level. For my usage, I list up as below.

Python and environments

General and visualization

• pandas

• matplotlib

• bokeh

Application

• streamlit

Materials

• pymatgen

For electronic structure analyis

Charged-supercell calculations

• sxdefectalign

Effective mass

• effmass, band curvature from DFT results, https://github.com/lucydot/effmass

• sumo-bandstats, program for extracting band gaps and effective masses from a band structure calculation. https://smtg-ucl.github.io/sumo/sumo-bandstats.html

Electronic Boltzmann transport calculation

• boltztrap2 (btp2),

• boltzwann,

• ElecTra, by Graziosi and Phytos,  https://github.com/PatrizioGraziosi/ELECTRA 

Phonon structure

• phonopy, 

• phono3py. 

Machine Learning Inter-Atomic Potential (ML-IAP)

Graph-Neutral Network based, universal potential, pretrained

• M3GNet, by UCSD

• CHGNet, Ceder group

Deep-Learning 

• SIMPLE-NN, An efficient package for training and executing neural-network interatomic potentials