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arXiv · 2502.04984

FF7: A Code Package for High-throughput Calculations and Constructing Materials Database

Tiancheng Ma·Zihan Zhang·Shuting Wu·Defang Duan·Tian Cui
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Abstract

Decades accumulation of theory simulations lead to boom in material database, which combined with machine learning methods has been a valuable driver for the data-intensive material discovery, i.e., the fourth research paradigm. However, construction of segmented databases and data reuse in generic databases with uniform parameters still lack easy-to-use code tools. We herein develop a code package named FF7 (Fast Funnel with 7 modules) to provide command-line based interactive interface for performing customized high-throughput calculations and building your own handy databases. Data correlation studies and material property prediction can progress by built-in installation-free artificial neural network module and various post processing functions are also supported by auxiliary module. This paper shows the usage of FF7 code package and demonstrates its usefulness by example of database driven thermodynamic stability high-throughput calculation and machine learning model for predicting the superconducting critical temperature of clathrate hydrides.

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Tiancheng Ma, Zihan Zhang, Shuting Wu, Defang Duan, Tian Cui. 2025-02-07. FF7: A Code Package for High-throughput Calculations and Constructing Materials Database. https://arxiv.org/abs/2502.04984

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