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pymatgen-analysis-diffusion

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

pymatviz

A toolkit for visualizations in materials informatics.

pyprocar

A Python library for electronic structure pre/post-processing

qe-study

scripts related to qe

samos

Suite for Analysis of Molecular Simulations

seekpath

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

sisso

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

smol-for-drx

Statistical Mechanics on Lattices

spglib

C library for finding and handling crystal symmetries

sumo

Heavyweight plotting tools for ab initio calculations

supercell

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

synthesis_condition_optimizer

This repository includes codes that calculate the thermodynamic competition and optimize synthesis conditions by minimizing thermodynamic competition.

tdep

The Temperature Dependent Effective Potentials (TDEP) code

tllu.github.io

topological_analysis

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

udlbook

Understanding Deep Learning - Simon J.D. Prince

vasp-raman

Python program to evaluate off-resonance Raman activity using VASP code as the backend.

vaspbandunfolding

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

vasp_tools

Pragmatic scripts to plot and process VASP output, mostly for MD.

vue-element-admin

:tada: A magical vue admin https://panjiachen.github.io/vue-element-admin

webplotdigitizer

HTML5 based online tool to extract numerical data from plot images.

workshop

The Materials Project Workshop Curriculum

zotfile

Zotero plugin to manage your attachments: automatically rename, move, and attach PDFs (or other files) to Zotero items, sync PDFs from your Zotero library to your (mobile) PDF reader (e.g. an iPad, Android tablet, etc.), and extract PDF annotations.