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The NIST interatomic potential repository provides a collection of fitted interatomic potentials, either as fitted parameter values or numerical tables of the potential functions. [76] The OpenKIM [ 77 ] project also provides a repository of fitted potentials, along with collections of validation tests and a software framework for promoting ...
Machine-learned interatomic potentials (MLIPs), or simply machine learning potentials (MLPs), are interatomic potentials constructed by machine learning programs. Beginning in the 1990s, researchers have employed such programs to construct interatomic potentials by mapping atomic structures to their potential energies.
The Open Knowledgebase of Interatomic Models (OpenKIM). [ 1 ] is a cyberinfrastructure funded by the United States National Science Foundation (NSF) [ 2 ] focused on improving the reliability and reproducibility of molecular and multi-scale simulations in computational materials science .
When functional forms of the potential terms vary or are mixed, the parameters from one interatomic potential function can typically not be used together with another interatomic potential function. [33] In some cases, modifications can be made with minor effort, for example, between 9-6 Lennard-Jones potentials to 12-6 Lennard-Jones potentials ...
The Lennard-Jones potential is a simple model that still manages to describe the essential features of interactions between simple atoms and molecules: Two interacting particles repel each other at very close distance, attract each other at moderate distance, and eventually stop interacting at infinite distance, as shown in the Figure.
Bond order potential is a class of empirical (analytical) interatomic potentials which is used in molecular dynamics and molecular statics simulations. Examples include the Tersoff potential, [1] the EDIP potential, the Brenner potential, [2] the Finnis–Sinclair potentials, [3] ReaxFF, [4] and the second-moment tight-binding potentials. [5]
where () is the interatomic potential between atom i and atom j, and are the charges magnitudes, is the distance between atoms, and , and are constant parameters based on the type of atoms. [ 5 ] The BKS potential parameters for common atoms are shown below: [ 5 ]
The Morse potential, named after physicist Philip M. Morse, is a convenient interatomic interaction model for the potential energy of a diatomic molecule.It is a better approximation for the vibrational structure of the molecule than the quantum harmonic oscillator because it explicitly includes the effects of bond breaking, such as the existence of unbound states.