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Another class of machine-learned interatomic potential is the Gaussian approximation potential (GAP), [87] [88] [89] which combines compact descriptors of local atomic environments [90] with Gaussian process regression [91] to machine learn the potential energy surface of a given system.
Chemical potential energy is a form of potential energy related to the structural arrangement of atoms or molecules. This arrangement may be the result of chemical bonds within a molecule or otherwise. Chemical energy of a chemical substance can be transformed to other forms of energy by a chemical reaction. As an example, when a fuel is burned ...
In thermodynamics, the chemical potential of a species is the energy that can be absorbed or released due to a change of the particle number of the given species, e.g. in a chemical reaction or phase transition.
A force field is used to minimize the bond stretching energy of this ethane molecule. Molecular mechanics uses classical mechanics to model molecular systems. The Born–Oppenheimer approximation is assumed valid and the potential energy of all systems is calculated as a function of the nuclear coordinates using force fields. Molecular ...
The potential functions representing the non-bonded energy are formulated as a sum over interactions between the particles of the system. The simplest choice, employed in many popular force fields, is the "pair potential", in which the total potential energy can be calculated from the sum of energy contributions between pairs of atoms ...
In simplest terms, a potential energy surface or PES is a mathematical or graphical representation of the relation between energy of a molecule and its geometry. The methods for describing the potential energy are broken down into a classical mechanics interpretation (molecular mechanics) and a quantum mechanical interpretation.
r is the interaction radius. A positive value of U is due to a repulsive force, so interacting particles are at higher energy levels as they get closer. A negative potential energy indicates a bound state (due to an attractive force). The Coulomb barrier increases with the atomic numbers (i.e. the number of protons) of the colliding nuclei:
In theoretical chemistry, the Buckingham potential is a formula proposed by Richard Buckingham which describes the Pauli exclusion principle and van der Waals energy for the interaction of two atoms that are not directly bonded as a function of the interatomic distance.