https://github.com/SINGROUP/dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.

atomistic-systems descriptors machine-learning materials-science python

Last synced: 04 May 2025

https://github.com/singroup/pycp2k

Python Cp2k interface

cp2k python python-interface

Last synced: 24 Feb 2026

https://github.com/singroup/time_series_analysis

Scripts for analyzing time series from, e.g., MD simulations.

Last synced: 22 May 2026