Tosykie

BTEKit

Post-data processing for ShengBTE

patchworklib

Patchwork for matplotlib: A subplot manager for intuitive layouts in matplotlib, seaborn, and plotnine.

VaspBandUnfolding

A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.

oxi_diel_db

Database and machine learning prediction models of dielectric constants of oxides obtained by first principles calculations.

yum-packaging-dkms-nvidia

DKMS packaging source for NVIDIA kernel modules on RHEL

abipy

Open-source library for analyzing the results produced by ABINIT

LxRunOffline

A full-featured utility for managing Windows Subsystem for Linux (WSL)

emc

Effective Mass Calculator for Semiconductors

seekpath

A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures

orb-models

ORB forcefield models from Orbital Materials

deep-learning-with-python-notebooks

Jupyter notebooks for the code samples of the book "Deep Learning with Python"

upho

Band unfolding for phonons

poscar2xsf

Convert a POSCAR-format-like file to a XSF file (visualized by XCrySDen)

banduppy

Python version ofthe BandUP code

Materials-Databases

EMAF-code

Effective Mass Finder code, to extract comprehensive effective masses for the density of states and the conductivity in arbitrary band structures.

Trace

Trace, the New AutoDiff for AI Systems and LLM Agents

fairchem

FAIR Chemistry's library of machine learning methods for chemistry

rustdesk

An open-source remote desktop application designed for self-hosting, as an alternative to TeamViewer.

CONQUEST-release

Full public release of large scale and linear scaling DFT code CONQUEST

thermo_pw

Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.

SevenNet

SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.

West

WEST code

tdep

The Temperature Dependent Effective Potentials (TDEP) code

d4ft

A JAX library for Density Functional Theory.

PREP-SHOT

Pathways for Renewable Energy Planning coupling Short-term Hydropower OperaTion

pymatflow

atomsciflow

typst

A new markup-based typesetting system that is powerful and easy to learn.

spack

A flexible package manager that supports multiple versions, configurations, platforms, and compilers.