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autoDIAS: A Python Tool for an Automated Distortion/Interaction Activation Strain Analysis

revised on 20.05.2019, 21:49 and posted on 21.05.2019, 15:15 by Dennis Svatunek, Kendall N. Houk
The Distortion/Interaction Activation Strain (DIAS) analysis is a powerful tool for the investigation of energy barriers. However, setup and data analysis of such a calculation can be cumbersome and requires lengthy intervention of the user. We present autoDIAS, a python tool for the automated setup, performance, and data extraction of the DIAS analysis, including automated detection of fragments and relevant geometric parameters.


FWF Austrian Science Fund - J 4216

Hochschuljubiläumsstiftung of the city of Vienna - H-331849/2018


Email Address of Submitting Author


University of California, Los Angeles


United States

ORCID For Submitting Author


Declaration of Conflict of Interest

The authors declare no Conflict of Interest.

Version Notes

Reformatted. More extensive citation of research using DIAS. Minor bug fixes in the code.