Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials
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Abstract: We present a new interatomic potential for solids and liquids called Spectral Neighbor Analysis Potential (SNAP). The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress tensors of a large set of small configurations of atoms, which are obtained using high-accuracy quantum electronic structure (QM) calculations. The local environment of each atom is characterized by a set of bispectrum components of the local neighbor density projected on to a basis of hyperspherical harmonics in four dimensions. The bispectrum components are the same bond-orientational order parameters employed by the GAP potential [arXiv:0910.1019]. The SNAP potential, unlike GAP, assumes a linear relationship between atom energy and bispectrum components. The linear SNAP coefficients are determined using weighted least-squares linear regression against the full QM training set. This allows the SNAP potential to be fit in a robust, automated manner to large QM data sets using many bispectrum coefficients.
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Cites work
- scientific article; zbMATH DE number 3724611 (Why is no real title available?)
- scientific article; zbMATH DE number 5171040 (Why is no real title available?)
- Fast parallel algorithms for short-range molecular dynamics
- Multipole expansions in four-dimensional hyperspherical harmonics
- The Gaussian Approximation Potential
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