CML tools and information flow in atomic scale simulations.

Wakelin, J. and Murray-Rust, P. and Tyrrell, S. and Zhang, Y. and Rzepa, H. S. and García, A. (2005) CML tools and information flow in atomic scale simulations. Molecular Simulation, 31. pp. 315-322. DOI

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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.

Item Type: Article
Uncontrolled Keywords: 2005 AREP 2005 P IA48
Subjects: 03 - Mineral Sciences
Divisions: 03 - Mineral Sciences
Journal or Publication Title: Molecular Simulation
Volume: 31
Page Range: pp. 315-322
Identification Number:
Depositing User: Sarah Humbert
Date Deposited: 13 Aug 2010 10:41
Last Modified: 23 Jul 2013 10:00

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