Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules [PDF]
, 2023 We present a transferable MACE interatomic potential that is applicable to open- and closed-shell drug-like molecules containing hydrogen, carbon, and oxygen atoms.
Gábor , Csányi +3 more
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Research data for "A machine-learned interatomic potential for silica and its relation to empirical models" [PDF]
, 2022 This dataset supports the paper "A machine-learned interatomic potential for silica and its relation to empirical models". The paper is online here: The following files are provided: xyz-file containing all structures in the training database ...
Rohrer, Jochen +3 more
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Empirical Interatomic Potential for Si-H Interactions [PDF]
, 1993 An empirical TersofF-type interatomic potential has been developed for describing Si-H interactions. The potential gives a reasonable fit to bond lengths, angles and energetics of silicon hydride molecules and hydrogen-terminated silicon surfaces.
M.V. Ramana Murty +2 more
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A Semi-Empirical Atomistic Approach in Materials Research [PDF]
, 2009 With developments of semi-empirical interatomic potentials for realistic materials systems, atomistic approaches to a wide range of bulk and nanostructured materials become more and more feasible. This article outlines a recently developed semi-empirical
Byeong-Joo Lee, Lee, BJ
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Modified embedded-atom method interatomic potential for the Fe-Pt alloy system [PDF]
, 2019 A semi-empirical interatomic potential formalism, the modified embedded atom method (MEAM), has been applied to obtain an interatomic potential for the Fe-Pt alloy system, based on the previously developed potentials for pure Fe and Pt. The potential can
Koo, Y, Kim, J, Lee, BJ
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Empirical interatomic potentials optimized for phonon properties [PDF]
, 2017 Molecular dynamics simulations have been extensively used to study phonons and gain insight, but direct comparisons to experimental data are often difficult, due to a lack of accurate empirical interatomic potentials for different systems.
Hamid R. Seyf +4 more
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Semi-empirical ground-state potential of carbon monoxide with physical behavior in the limits of small and large inter-atomic separations [PDF]
, 2018 Uploaded by E.S. Medvedev, 14 March 2018 This is a preliminary version of the paper by V.V. Meshkov, A.V. Stolyarov, A.Yu. Ermilov, E.S. Medvedev, V.G. Ushakov, and I.E.
Ushakov V.G. +11 more
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A machine-learned interatomic potential for silica and its relation to empirical models [PDF]
, 2022 Silica (SiO 2) is an abundant material with a wide range of applications. Despite much progress, the atomistic modelling of the different forms of silica has remained a challenge.
Rohrer, Jochen +3 more
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Classical and Machine Learning Interatomic Potentials for BCC Vanadium [PDF]
, 2022 BCC transition metals (TMs) exhibit complex temperature and strain-rate dependent plastic deformation behaviour controlled by individual crystal lattice defects.
Ma, Xiaoxiao +7 more
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Exploring the configuration space of elemental carbon with empirical and machine learned interatomic potentials [PDF]
, 2022 This dataset contains a vertical slice of the data used to generate the results found in the publication "Exploring the configuration space of elemental carbon with empirical and machine learned interatomic potentials" It contains nested sampling input ...
Caro, Miguel A. +3 more
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