Supplementary data and scripts with "Ab initio predictions of adsorption in flexible metal-organic frameworks for water harvesting applications"
收藏NIAID Data Ecosystem2026-05-02 收录
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资源简介：
All input scripts for the CCSD(T)-F12D reference calculations, the active learning loop for MLP training and TMMC simulations (specifically for MOF-303), as well as the trained MLP models for all levels of theory and all MOFs (MOF-303, MOF-333, MOF-LA2-1) and bulk water.
创建时间：
2024-12-23
