Chemical Shifts in Molecular Solids by Machine Learning Datasets

We present a database of energy and NMR chemical shifts DFT calculations of 2500 crystal organic solids. The structures contain only H/C/N/O atoms and were subject to all-atoms...

本研究构建了一个收录2500个结晶态有机固体的数据库，其中包含基于密度泛函理论（DFT, Density Functional Theory）计算得到的能量与核磁共振（NMR, Nuclear Magnetic Resonance）化学位移数据。该数据库中的晶体结构仅由氢、碳、氮、氧原子构成，且已开展全原子（all-atoms）相关的处理。