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

05 March 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

distortion/interaction
activation/strain
energy decomposition scheme
python
automated

Supplementary materials

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autoDIAS SI
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autoDIAS
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Supplementary weblinks

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