Inputs and outputs for the computation of optimized geometries, solutionenergies, zero-point and vibrational energies, and dispersion energies of the intermediates involved in BBr3-catalyzed ether cle
Universal machine learning interatomic potentials (uMLIPs) represent a significant advancement in interatomic potential modeling, offering remarkable predictive accuracy across a wide range of chemica
The JARVIS_AGRA_O dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains data from the training set for the oxygen reduction
This is the dataset used for training the PhysNet model in "Reactive Atomistic Simulations of Diels-Alder Reactions: the Importance of Molecular Rotations". It contains energies, forces and dipole mom
