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 <i>state of the art</i> 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 <i>in vacuo</i>. 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.