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Minimal Basis Set Hartree-Fock Corrected with Atom-Centered Potentials for Molecular Crystal Modeling and Crystal Structure Prediction.
Emilian Tuca
Gino Dilabio
Alberto Otero-de-la-Roza
Published in:
J. Chem. Inf. Model. (2022)
Keyphrases
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hierarchical structure
three dimensional
databases
small number
tree structure
data sets
neural network
case study
lower bound
evolutionary algorithm
multi objective
input data
prediction accuracy
structural information
modeling method