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

Published: 1 June 2016| Version 1 | DOI: 10.17632/d5z89nnyv6.1
Andrew Ian Duff


Abstract 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 unnecessary lower limit of 10 was allowed in the previous version). Title of program: MEAMfit Catalogue Id: AEWY_v1_1 Nature of problem Fitting embedded atom method (EAM) and reference-free modified embedded atom method (RF-MEAM) potentials [2-3] to energies and forces produced by VASP [4-7]. Versions of this program held in the CPC repository in Mendeley Data AEWY_v1_0; MEAMfit; 10.1016/j.cpc.2015.05.016 AEWY_v1_1; MEAMfit; 10.1016/j.cpc.2016.02.015 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Computational Physics