1 million hypothetical MOFs
收藏DataCite Commons2025-06-01 更新2024-08-18 收录
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https://figshare.com/articles/dataset/1_million_hypothetical_MOFs/21810147/1
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资源简介：
This project includes CIF files of about 1 million hypothetical MOFs (exactly 1,118,074 structures) generated by PORMAKE, which were used for pre-training MOFTransformer. The details of generating MOFs and optimization with UFF forcefield are summarized in the maunscript of MOFTransformer. <br> An example of file format: puc+N131+E128.cif The first token (e.g., pcu) means topology and other tokens mean names of building blocks, which can be identified in supporting information of the PORMAKE paper [computational screening of trillions of metal-organic frameworks for high-performance methane storage])
提供机构：
figshare
创建时间：
2023-01-04
