ReaxKit

Zenodo (CERN European Organization for Nuclear Research) 2026 Open access

Read full text
Authors: Ali Mohammadi Dinani, Alireza Sepehrinezhad, Anirban Phukan, Asma Ul Hosna, Jupjeet Dhingra, Mozhdeh Mirakhory, Seyed Mahmoud Mortazavi, Yun Kyung Shin, Swarit Dwivedi, Adri C. T. van Duin
DOI: 10.5281/zenodo.18485383
Cited by: 0

Abstract

Initial public release of ReaxKit. This release provides: A modular Python toolkit for parsing, analyzing, and visualizing ReaxFF outputs Structured handlers for core ReaxFF files (e.g. xmolout, fort.7) Composed and per-file analysis workflows A CLI interface with autogenerated help and introspection Automatically generated API documentation and project website This version establishes the public API and documentation foundation for future development.

Fields of Study & Subjects

Ferroelectric and Piezoelectric Materials Advanced Chemical Physics Studies Machine Learning in Materials Science

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
4 February 2026