Fitting of interatomic potentials by a differential evolution algorithm

Published: 9 Nov 2019 | Version 1 | DOI: 10.17632/njj2f9db54.1
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Description of this data

All the relevant data, input and output files for the test cases explored in the paper "Fitting of interatomic potentials by a differential evolution algorithm". Inside each of the main folders, one for each material, there's a folder for each of the potentials explored. Inside the folder for each potential, there's a folder for the fitting using differential evolution, a folder for the mapping of the cost function, and, in the case of zirconium tungstate, a folder for the free energy minimization at different temperatures. The files contain python scripts, which controlled the DE algorithm, created input files for GULP and read the output files. All the input and output files generated by these scripts are also included. Inside some of the folders, there are Jupyter notebooks which were used for all the plots and data analysis presented in the main paper. All files with the exeption of the Jupyter notebooks (*.ipynb), are text files.

Experiment data files

  • berlinite
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    • B11
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    • B3
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    • B6
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    • map
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  • zirconium_tungstate
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    • LZT13
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      • temp_mittalchaplot_s8
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    • LZT4
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      • modelo_pryde_gulp_tmp
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    • ZT10
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      • .ipynb_checkpoints
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      • DE
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      • maps
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        • Aij_Coo
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        • Aij_rhooo
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        • Aij_rhowo
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        • Aij_rhozro
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        • rhowo_Dwo
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        • rhozro_rhowo
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        • Yo_ko
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      • temperature
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        • shrink8
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          • temp_dinamicarede_mittalchaplot
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    • ZT6
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      • .ipynb_checkpoints
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      • DE
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      • maps
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        • Awo_Kwo
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        • Azro_Awo
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        • Azro_Kwo
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        • Azro_Kzro
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        • Azro_rhowo
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        • Kwo_Kzro
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        • wo_A_rho
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        • wo_A_rho51
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        • zro_A_rho
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      • temperature
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        • shrink5
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        • shrink6
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        • shrink7
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        • shrink8
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          • temp_dinamicarede_pryde
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    • ZT7
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      • DE
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      • maps
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        • Azro_Awo
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        • Azro_rhowo
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        • wo_A_D
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        • wo_A_rho
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        • wo_A_rho2
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        • wo_A_rho_51
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        • wo_A_rho_lixo
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        • wo_D_a
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        • zro_A_rho
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      • temperature
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        • shrink6
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          • temp_dinamicarede_buck
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        • shrink8
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          • temp_dinamicarede_buck
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Latest version

  • Version 1

    2019-11-09

    Published: 2019-11-09

    DOI: 10.17632/njj2f9db54.1

    Cite this dataset

    Rech, Giovani; Martinotto, André; Balzaretti, Naira; Perottoni, Cláudio (2019), “Fitting of interatomic potentials by a differential evolution algorithm”, Mendeley Data, v1 http://dx.doi.org/10.17632/njj2f9db54.1

Statistics

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Downloads: 910

Categories

Computational Materials Science, Differential Evolution

Licence

CC BY 4.0 Learn more

The files associated with this dataset are licensed under a Creative Commons Attribution 4.0 International licence.

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You can share, copy and modify this dataset so long as you give appropriate credit, provide a link to the CC BY license, and indicate if changes were made, but you may not do so in a way that suggests the rights holder has endorsed you or your use of the dataset. Note that further permission may be required for any content within the dataset that is identified as belonging to a third party.

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