whzhangg

ElectronicConfiguration

mplconfig

provide suitable matplotlib's rcParam for scientific journals

abbrv.jabref.org

A repository of abbreviations for references, e.g., for conferences, journals, institutes, etc.

alamode

Ab initio simulator for thermal transport and lattice anharmonicity

autoSymTB

bandup

BandUP: Band Unfolding code for Plane-wave based calculations

CONQUEST-release

Files for CONQUEST public release

e3nn

A modular framework for neural networks with Euclidean symmetry

IFermi

Fermi surface generation, analysis and visualisation.

introduction_to_ml_with_python

Notebooks and code for the book "Introduction to Machine Learning with Python"

PasswordGenerator

Python script that generates random passwords with customizable length, character set and character repetition limit

phonopy

Phonon code

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.

qscaild

quantum-espresso

Personal fork of [Quantum Espresso](http://www.quantum-espresso.org/)

scholar.py

A parser for Google Scholar, written in Python

SISSO

A data-driven method combining symbolic regression and compressed sensing for accurate & interpretable models.

torch_examples

some examples related to torch