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FLAMA: Genetic Algorithm to Fit Atomic Potentials

Authors: SRG Balestra; S Calero; JA Anta;

FLAMA: Genetic Algorithm to Fit Atomic Potentials

Abstract

This code adjusts interatomic potentials from a reference database of atomic structures and their corresponding DFT energies. For the calculation of energies from atomic positions, it uses the GULP program via an interface. The adjustment of the potentials is done by means of a genetic algorithm. The code has been tested for the calculation of interatomic potentials of perovskites PbCs(Br,I,Cl)3. The calculation of the reference database of energies and geometries was calculated using the VASP code. The article can be found published in: SRG Balestra et al., J. Mater. Chem. A, 2020,8, 11824-11836, DOI: 10.1039/D0TA03200J and the preprint in arxiv: 2003.09360.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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