https://github.com/pyscal/pyscal

Python library written in C++ for calculation of local atomic structural environment

bond-order-parameters lammps molecular-dynamics nucleation order-parameters solid-state-physics steinhardt steinhardt-bond-order-parameters

Last synced: 12 Dec 2025

https://github.com/killiansheriff/warrencowleyparameters

OVITO Python modifier to compute the Warren-Cowley parameters.

high-entropy-alloys materials-science order-parameters ovito python-modifiers warren-cowley

Last synced: 17 Mar 2025

https://github.com/killiansheriff/atomisticreversemontecarlo

OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.

high-entropy-alloys materials-science monte-carlo monte-carlo-simulation order-parameters ovito python-modifiers reverse-monte-carlo warren-cowley-parameters

Last synced: 18 Oct 2025

https://github.com/ipudu/order

:potable_water: A tool to characterize the local structure of liquid water by geometric order parameters.

ionic-conductivity molecular-dynamics order-parameters water-structure

Last synced: 14 Jan 2026

https://github.com/markovmodel/pysfd

collective-variables ensemble molecular-dynamics order-parameters visualization

Last synced: 02 Jul 2025

https://github.com/shoubhikraj/water-order

A fast, OpenMP parallelised C++ package that calculates the radial distribution of various local order parameters for water droplets from MD trajectories.

analysis-package computational-chemistry computational-modeling cpp11 molecular-dynamics molecular-dynamics-simulation order-parameters water water-structure

Last synced: 21 Feb 2026