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atomsk

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

automag

Automatic search for the most stable magnetic state of a given structure

cellconstructor

A python utilities to handle with atomic structures and interfacing with common formats (xyz and quantum-espresso).

espins

freeenergylammps

Examples demonstrating how to reproduce the results in the paper.

github-slideshow

A robot powered training repository :robot:

lammps

Public development project of the LAMMPS MD software package

mae_calculation

maelas

Software to calculate magnetostriction coefficients and magnetoelastic constants

msd_analyzer

The analyzer of molecular dynamics trajectories stored in separate files containing structural information or in one lammps dump file

multishifter

casm powered utility to create gamma surfaces, UBER curves, and twisted bilayers along crystal planes.

potentials-workshop-2022

pysisso

Python interface to the SISSO (Sure Independence Screening and Sparsifying Operator) method.

pyspinw

Gradual conversion to python

python-mailer

Send bulk html emails from the commandline or in your python script by specifying a database of recipients in csv form, a html template with var placeholders and a subject line.

python-sscha

The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).

silicon-testing-framework

Testing framework for silicon interatomic potentials

siman

Manager for first-principles calculations

sisso

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

sissokit

Modules for cross validation, evaluation and plot of SISSO

testing-framework

uppasd

The UppASD package is a simulation tool for atomistic spin dynamics and Monte Carlo simulations of Heisenberg spin systems.

vasp-phonopy-sscha

vmdkanalyzer

A script to analyze VMDK sparse files