公开(公告)号：US20240144046A1

公开(公告)日：2024-05-02

申请号：US18408658

申请日：2024-01-10

Applicant: Panasonic Intellectual Property Management Co., Ltd.

Inventor： KEI AMII ,  MASAKI OKOSHI ,  MIKIYA FUJII

IPC: G06N5/022

CPC classification number: G06N5/022

Abstract: A computer performs a first step of acquiring initial structures that are atomic arrangement structures in a three-dimensional space which a composition of a material after desorption of an atom contained in the material can take, a second step of calculating first energy corresponding to structurally optimized atomic arrangement structures by performing structure optimization on one or some initial structures, a third step of predicting second energy corresponding to atomic arrangement structures obtained in a case where structure optimization is performed on other initial structure(s) by using a prediction model for the other initial structure(s), a fourth step of extracting third energy indicative of a minimum value on the basis of the first energy and the second energy, and a fifth step of outputting the third energy, a first structure, which is an atomic arrangement structure corresponding to the third energy, or the third energy and the first structure.

公开(公告)号：US20240144045A1

公开(公告)日：2024-05-02

申请号：US18408653

申请日：2024-01-10

Applicant: Panasonic Intellectual Property Management Co., Ltd.

Inventor： KEI AMII ,  MASAKI OKOSHI ,  MIKIYA FUJII

IPC: G06N5/022

CPC classification number: G06N5/022

Abstract: A computer performs a first step of acquiring initial structures that are atomic arrangement structures in a three-dimensional space which a composition of a material can take, a second step of calculating first energy corresponding to structurally optimized atomic arrangement structures by performing structure optimization on one or some initial structures, a third step of predicting second energy corresponding to atomic arrangement structures obtained in a case where structure optimization is performed on other initial structure(s) by using a prediction model for the other initial structure(s), a fourth step of extracting third energy indicative of a minimum value on the basis of the first energy and the second energy, and a fifth step of outputting the third energy, a first structure, which is an atomic arrangement structure corresponding to the third energy, or the third energy and the first structure.