ESIgen: Electronic Supporting Information Generator for Computational Chemistry Publications

Area of Science:

• Computational Chemistry
• Scientific Communication

Background:

• Electronic Supporting Information (ESI) is crucial for scientific publications, especially in computational chemistry where large datasets are generated.
• Existing methods for creating ESI from computational outputs often require programming expertise, posing a barrier for some researchers.

Purpose of the Study:

• To develop an automated tool for generating Electronic Supporting Information (ESI) from computational chemistry outputs.
• To provide accessible interfaces (web-based and command-line) for creating ESI, reducing the need for programming skills.

Main Methods:

• Development of an automated ESI generator.
• Implementation of both web-based and command-line interfaces.
• Focus on processing outputs from quantum mechanics calculations.

Main Results:

• An automated system for generating ESI from computational chemistry data has been successfully developed.
• The tool supports quantum mechanics calculation outputs, including structures, coordinates, and energies.
• Both web and command-line interfaces are available for user access.

Conclusions:

• The developed automated ESI generator simplifies the reporting of computational chemistry data.
• This tool enhances accessibility for researchers lacking programming experience.
• The freely available source code and public demo encourage community adoption and use.