Published September 1, 2021
| Version v1.1
Software
Open
FLAMA: Genetic Algorithm to Fit Atomic Potentials
Authors/Creators
- 1. Spanish National Research Council (CSIC), Instituto de Ciencia de Materiales de Madrid (ICMM)
- 2. Eindhoven University of Technology
- 3. Universidad Pablo de Olavide
Description
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.
Files
salrodgom/flama-perovskite.zip
Files
(1.3 MB)
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md5:e9f3ac1f42944eb46ba18ea114dea20d
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Additional details
Related works
- Is referenced by
- Journal article: 10.1039/D0TA03200J (DOI)
- Is supplement to
- Software documentation: https://github.com/salrodgom/flama/tree/perovskite (URL)