A Multi-Surface DFT Reaction Energy Dataset for Transition Metal Catalysts: Statistical Characterization, Descriptor Analysis, and Machine Learning Benchmarking
Published: 26 May 2026| Version 1 | DOI: 10.17632/nd4r7hdmz2.1
Contributor:
Kalyan DharDescription
A Multi-Surface DFT Reaction Energy Dataset for Transition Metal Catalysts: Statistical Characterization, Descriptor Analysis, and Machine Learning Benchmarking
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Machine Learning, Density Functional Theory