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flama

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 or LAMMPS 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 and Pb(MA,FA,Cs)(Br,I)3. The calculation of the reference database of energies and geometries was calculated using the VASP code.

https://github.com/salrodgom/flama

Science Score: 67.0%

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    CITATION.cff file
    Found CITATION.cff file
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    codemeta.json file
    Found codemeta.json file
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    .zenodo.json file
    Found .zenodo.json file
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    DOI references
    Found 6 DOI reference(s) in README
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    Links to: arxiv.org
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    Scientific vocabulary similarity
    Low similarity (3.4%) to scientific vocabulary

Keywords

fitting forcefield-parameterization genetic-algorithm
Last synced: 4 months ago · JSON representation ·

Repository

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 or LAMMPS 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 and Pb(MA,FA,Cs)(Br,I)3. The calculation of the reference database of energies and geometries was calculated using the VASP code.

Basic Info
  • Host: GitHub
  • Owner: salrodgom
  • License: gpl-3.0
  • Language: Fortran
  • Default Branch: master
  • Homepage:
  • Size: 489 KB
Statistics
  • Stars: 1
  • Watchers: 2
  • Forks: 1
  • Open Issues: 0
  • Releases: 2
Topics
fitting forcefield-parameterization genetic-algorithm
Created almost 6 years ago · Last pushed over 3 years ago
Metadata Files
Readme License Citation

README.md

FLAMA code:

( [F]orcefie[L]d [A]djust[M]ent [A]lgorithm )

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 or LAMMPS 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 and Pb(MA,FA,Cs)(Br,I)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, arxiv: 2003.09360.

JA. Seijas-Bellido, et al., J. Chem. Inf. Model., ASAP, May 2022, DOI: 10.1021/acs.jcim.1c01506, Preprint, November, 2021, arxiv: 2111.11918.

Owner

  • Name: SRG Balestra
  • Login: salrodgom
  • Kind: user
  • Location: Seville, Spain
  • Company: Universidad Pablo de Olavide

PhD., physicist, Juan de Andalucía research Fellow, Born to Be Wild

Citation (CITATION.cff) 

cff-version: 1.2.0
message: "If you use this software, please cite it as below."
authors:
- family-names: "Balestra"
  given-names: "SRG"
  orcid: " https://orcid.org/0000-0002-2163-2782"
title: "flama"
version: 1.0.0
doi: 10.5281/zenodo.1234
date-released: 2022-03-08
url: "https://github.com/salrodgom/flama"

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