CLIFF: A component-based, machine-learned, intermolecular force field

We present a re-parameterization of a popular intermolecular force field for describing intermolecular interactions in the organic solid state. Specifically we optimize the performance of the exp-6 force field when used in conjunction with atomic multipole electrostatics. We also parameterize force fields that are optimized for use with multipoles derived from polarized molecular electron densities, to account for induction effects in molecular crystals. Parameterization is performed against a set of 186 experimentally determined, low-temperature crystal structures and 53 measured sublimation enthalpies of hydrogen-bonding organic molecules. The resulting force fields are tested on a validation set of 129 crystal structures and show improved reproduction of the structures and lattice energies of a range of organic molecular crystals compared with the original force field with atomic partial charge electrostatics. Unit-cell dimensions of the validation set are typically reproduced to within 3% with the re-parameterized force fields. Lattice energies, which were all included during parameterization, are systematically underestimated when compared with measured sublimation enthalpies, with mean absolute errors of between 7.4 and 9.0%.

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Intermolecular Force Field of Linear Molecules with Quadrupole Moments

The Journal of Chemical Physics ◽

10.1063/1.1742000 ◽

1955 ◽

Vol 23 (2) ◽

pp. 412-412 ◽

Cited By ~ 11

Author(s):

A. D. Buckingham

Keyword(s):

Force Field ◽

Quadrupole Moments ◽

Intermolecular Force ◽

Linear Molecules

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Determination of a silane intermolecular force field potential model from anab initiocalculation

Physical Review A ◽

10.1103/physreva.82.062520 ◽

2010 ◽

Vol 82 (6) ◽

Cited By ~ 5

Author(s):

Arvin Huang-Te Li ◽

Sheng D. Chao ◽

Chien-Cheng Chang

Keyword(s):

Force Field ◽

Potential Model ◽

Field Potential ◽

Intermolecular Force

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Molecular Survey of Strongly and Weakly Interfacially Active Asphaltenes: An Intermolecular Force Field Approach

Energy & Fuels ◽

10.1021/acs.energyfuels.1c02266 ◽

2021 ◽

Author(s):

D. A. Ballard ◽

J. H. Pickering ◽

I. Rosbottom ◽

S. Tangparitkul ◽

K. J. Roberts ◽

...

Keyword(s):

Force Field ◽

Intermolecular Force ◽

Field Approach ◽

Molecular Survey

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Intermolecular Force Field Parameters Optimization for Computer Simulations of CH4in ZIF-8

Journal of Nanotechnology ◽

10.1155/2016/3926089 ◽

2016 ◽

Vol 2016 ◽

pp. 1-6

Author(s):

Phannika Kanthima ◽

Pikul Puphasuk ◽

Tawun Remsungnen

Keyword(s):

Force Field ◽

Md Simulations ◽

Binding Energies ◽

Parameters Optimization ◽

Interaction Energies ◽

Intermolecular Force ◽

Amber Force Field ◽

De Algorithm ◽

Force Field Parameters ◽

Structural Behaviors

The differential evolution (DE) algorithm is applied for obtaining the optimized intermolecular interaction parameters between CH4and 2-methylimidazolate ([C4N2H5]−) using quantum binding energies of CH4-[C4N2H5]−complexes. The initial parameters and their upper/lower bounds are obtained from the general AMBER force field. The DE optimized and the AMBER parameters are then used in the molecular dynamics (MD) simulations of CH4molecules in the frameworks of ZIF-8. The results show that the DE parameters are better for representing the quantum interaction energies than the AMBER parameters. The dynamical and structural behaviors obtained from MD simulations with both sets of parameters are also of notable differences.

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