Patent ID: 11860114
Assignee: nan
Field: Measurement (Instruments)
Classification: CPC G | IPC G

Claim 5:
6. The method according to claim 5, further including:
separating the atomic positions into two sets of atoms, a first set of atoms and a second set of atoms corresponding to a centrosymmetric inversion of the first set of atoms, using the neural network input data as a guide, as follows:
randomly dividing the atomic positions into two sets of atoms;
calculating a first test data set for one of these two sets of atoms and comparing it to the neural network input data to obtain a first similarity score, wherein said calculating a first test data set is performed according to an operation used in said deriving the neural network input data;
adjusting the compositions of the two sets of atoms by swapping an atom in one set with an atom in the other set, computing a second test data set, using the operation used in said deriving the neural network input data, for one of the two sets of atoms, and obtaining a second similarity score by comparing the second test data set to the neural network input data;
keeping the swap if the second similarity score that indicates that the second test data set is more similar to the neural network input data than the first test data set, and adopting the second test data set as the first test data set and the second similarity score as the first similarity score;
reverting the swap if the second similarity score indicates that the second test data set is less similar to the neural network input data than the first test data set;
continuing swaps until the first similarity score meets a predetermined criterion, or continued swaps result in an absolute difference between the first similarity score and the second similarity score that is less than a predetermined amount;
outputting the resulting two sets of atoms as an output set of atoms and an output centrosymmetric inversion of the output set of atoms.