ANI-aa-qmmm Data set

This data set was constructed for our work entitled "Assessment of embedding schemes in a hybrid machine learning/classical potentials (ML/MM) approach" to provide an unbiased insight into the performance of different atomic partial charges and embedding schemes to reach the state of the art electrostatic scheme level in multiscale frameworks.
This data set was constructed using all the amino acid isomer species of the ANI-1x and ANI-2x data sets (only sulfur-containing species of the last one), which corresponded to about 80k structures in vacuo. We complemented the previously computed properties with new sets of atomic partial charges, energies, atom types, and QM/MM properties corresponding the structures solvated in TIP3P water molecules.
A README.txt file to navigate the data set is provided.