CML tools and information flow in atomic scale simulations

Jon Wakelin · Peter Murray‐Rust · Simon M. Tyrrell · Yilin Zhang · Henry S. Rzepa · Alberto Garcı́a

12 citations0/0 files storedMolecular Simulation

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Scientific Computing and Data Management Advanced Chemical Physics Studies Machine Learning in Materials Science

Abstract

High-throughput computation of molecules and crystals is supported through an XML infrastructure based on Chemical Markup Language (CML). Tools have been developed for the automatic creation of job input and the extraction of structured XML information from the output. The approach is generic and supports several languages (Java, C++, Python, FORTRAN) so that “black-box” modules can be created.

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