About SimpNMR_DB

SimpNMR_DB is a database for ab initio calculations of hyperfine interactions that used as inputs for SimpNMR. The SimpNMR is an open-source python package that links Density Functional Theory (DFT) calculations with NMR spectra and helps to assign the peaks and extract the magnetic susceptibility tensor form paramagnetic shifts.

The dissemination of ab initio data will be invaluable to the community involved in computing magnetic properties of molecules due to the difficulty in accurate prediction. Further, when sufficiently large, we anticipate that the database will provide foundation for benchmarking and machine learned models. Therefore, we encourage researchers to share their computational output files to benefit the wider community.

Note that this repository is currently under rapid and active development, and an online portal will be made available soon.