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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 ...
Total chemical potential, on the other hand, is usually specified relative to electrical ground. In atomic physics, the chemical potential of the electrons in an atom is sometimes [21] said to be the negative of the atom's electronegativity.
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 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 a simulation, the potential energy of an atom, , is given by [3] = (()) + (), where is the distance between atoms and , is a pair-wise potential function, is the contribution to the electron charge density from atom of type at the location of atom , and is an embedding function that represents the energy required to place atom of type into the electron cloud.
Molecular mechanics potential energy function with continuum solvent. The following functional abstraction, termed an interatomic potential function or force field in chemistry, calculates the molecular system's potential energy (E) in a given conformation as a sum of individual energy terms.
The pseudopotential is an attempt to replace the complicated effects of the motion of the core (i.e. non-valence) electrons of an atom and its nucleus with an effective potential, or pseudopotential, so that the Schrödinger equation contains a modified effective potential term instead of the Coulombic potential term for core electrons normally found in the Schrödinger equation.