matbench-genmetrics: A Python library for benchmarking crystal structure generative models using time-based splits of Materials Project structures

Jupyter Notebook Mathematica Python Submitted 17 June 2023 • Published 27 May 2024
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Authors

Sterling G. Baird (0000-0002-4491-6876), Hasan M. Sayeed (0000-0002-6583-7755), Joseph Montoya (0000-0001-5760-2860), Taylor D. Sparks (0000-0001-8020-7711)

Citation

Baird et al., (2024). matbench-genmetrics: A Python library for benchmarking crystal structure generative models using time-based splits of Materials Project structures. Journal of Open Source Software, 9(97), 5618, https://doi.org/10.21105/joss.05618

@article{Baird2024, doi = {10.21105/joss.05618}, url = {https://doi.org/10.21105/joss.05618}, year = {2024}, publisher = {The Open Journal}, volume = {9}, number = {97}, pages = {5618}, author = {Sterling G. Baird and Hasan M. Sayeed and Joseph Montoya and Taylor D. Sparks}, title = {matbench-genmetrics: A Python library for benchmarking crystal structure generative models using time-based splits of Materials Project structures}, journal = {Journal of Open Source Software} }
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materials informatics crystal structure generative modeling TimeSeriesSplit benchmarking

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ISSN 2475-9066