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Almost all are local, accounting for all interactions between an atom and its neighbor up to some cutoff radius. These neural networks usually intake atomic coordinates and output potential energies. Atomic coordinates are sometimes transformed with atom-centered symmetry functions or pair symmetry functions before being fed into neural networks.
Almost all neural networks intake atomic coordinates and output potential energies. For some, these atomic coordinates are converted into atom-centered symmetry functions. From this data, a separate atomic neural network is trained for each element; each atomic network is evaluated whenever that element occurs in the given structure, and then ...
i.e., the external potential is the sum of electric potential, gravitational potential, etc. (where q and m are the charge and mass of the species, V ele and h are the electric potential [15] and height of the container, respectively, and g is the acceleration due to gravity). The internal chemical potential includes everything else besides the ...
Force fields utilize the same concept as force fields in classical physics, with the main difference being that the force field parameters in chemistry describe the energy landscape on the atomistic level. From a force field, the acting forces on every particle are derived as a gradient of the potential energy with respect to the particle ...
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.
In any case, the value of the electron affinity of a solid substance is very different from the chemistry and atomic physics electron affinity value for an atom of the same substance in gas phase. For example, a silicon crystal surface has electron affinity 4.05 eV, whereas an isolated silicon atom has electron affinity 1.39 eV.
A potential energy surface (PES) or energy landscape describes the energy of a system, especially a collection of atoms, in terms of certain parameters, normally the positions of the atoms. The surface might define the energy as a function of one or more coordinates; if there is only one coordinate, the surface is called a potential energy ...
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.