Data for "Active Phase Discovery in Heterogeneous Catalysis via Topology-Guided Sampling and Machine Learning"
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下载链接：
https://zenodo.org/record/14769593
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资源简介：
The dataset includes the representative structures for MLFF training based on DFT, DFT calculations of CO2RR on PdHx and the sampled configurations from the PH-SA.
创建时间：
2025-02-03
