MEAMfit: A reference-free modified embedded atom method (RF-MEAM) energy and force-fitting code

Published: 13 Jun 2016 | Version 1 | DOI: 10.17632/6w75ct75cb.1

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Description of this data

MEAMfit v1.02. Changes: various bug fixes; speed of single-shot energy and force calculations (not optimization) increased by x10; elements up to Cn (Z=112) now correctly read from vasprun.xml files; EAM fits now produce Camelion output files; changed max number of vasprun.xml files to 10,000 (an unnecessary lower limit of 10 was allowed in the previous version).

The original version of this program (AEWY_v1_0) may be found at dx.doi.org/10.1016/j.cpc.2015.05.016.

Experiment data files

peer reviewed

This data is associated with the following peer reviewed publication:

MEAMfit: A reference-free modified embedded atom method (RF-MEAM) energy and force-fitting code

Cite this article

Andrew Ian Duff, MEAMfit: A reference-free modified embedded atom method (RF-MEAM) energy and force-fitting code, July 2016, Volume 203, Pages 354-355, ISSN 00104655, http://dx.doi.org/10.1016/j.cpc.2016.02.015

Published in: Computer Physics Communications

Latest version

  • Version 1

    2016-06-13

    Published: 2016-06-13

    DOI: 10.17632/6w75ct75cb.1

    Cite this dataset

    Duff, Andrew Ian (2016), “MEAMfit: A reference-free modified embedded atom method (RF-MEAM) energy and force-fitting code”, Mendeley Data, v1 http://dx.doi.org/10.17632/6w75ct75cb.1

Categories

Natural Sciences

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The files associated with this dataset are licensed under a BSD 2-Clause ("Simplified") License licence.

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Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: 1. Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer. 2. Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution.

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