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

MEAMfit v1.02. Changes: various bug fixes; speed of single-shot energy and force calculations (not optimization) increased by ×10; 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 un...

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Bibliographic Details

Published in:	Computer physics communications Vol. 203; pp. 354 - 355
Main Author:	Duff, Andrew Ian
Format:	Journal Article
Language:	English
Published:	Elsevier B.V 01.06.2016
Subjects:	Catalogues Embedded atom method Fitting Interatomic potential Lattice vibrations Mathematical models Optimization Run time (computers) Summaries UNIX (operating system) Windows (computer programs) Interatomic potential Fitting Lattice vibrations
ISSN:	0010-4655, 1879-2944
Online Access:	Get full text
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