cG-SchNet
收藏DataCite Commons2024-03-28 更新2024-07-13 收录
下载链接：
https://materials.colabfit.org/id/DS_xzaglubh0trq_0
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资源简介：
Configurations from a cG-SchNet trained on a subset of the QM9dataset. Model was trained with the intention of providing molecules withspecified functional groups or motifs, relying on sampling of molecularfingerprint data. Relaxation data for the generated molecules is computedusing ORCA software. Configuration sets include raw data fromcG-SchNet-generated configurations, with models trained on several differenttypes of target data and DFT relaxation data as a separate configurationset. Includes approximately 80,000 configurations.
提供机构：
ColabFit
创建时间：
2024-03-28
