# US 2021/0241858 A1 · Information processing device, crystalline material analysis method, and computer-readable recording medium recording crystalline material analysis program

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- Number: US 2021/0241858 A1
- Document ID: US20210241858A1
- Status: Published application
- Kind: A1
- Application number: 17/151,702
- Filed: 2021-01-19
- Published: 2021-08-05
- Earliest claimed: 2020-02-05
- Assignees: Fujitsu Limited
- Applicants: Fujitsu Limited
- Inventors: Tomochika KURITA; Mari Ohfuchi
- Web page: https://patentgrep.com/patent/US20210241858A1

## CPC

- G16C 20/80: Data visualisation
- G16C 60/00: Computational materials science, i.e. ICT specially adapted for investigating the physical or chemical properties of materials or phenomena associated with their design, synthesis, processing, characterisation or utilisation
- G06N 5/01: Dynamic search techniques; Heuristics; Dynamic trees; Branch-and-bound
- G06N 7/01: Probabilistic graphical models, e.g. probabilistic networks
- G16C 10/00: Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
- G16C 20/10: Analysis or design of chemical reactions, syntheses or processes
- G16C 20/30: Prediction of properties of chemical compounds, compositions or mixtures
- G16C 20/40: Searching chemical structures or physicochemical data
- G16C 20/70: Machine learning, data mining or chemometrics
- G16C: COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G06N: COMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS

## Abstract

An Information processing device includes: a memory; and a processor coupled to the memory and configured to: create a loop graph that has intra-cell nodes that indicate atoms in one unit cell of a crystalline material, an intra-cell edge that indicates a chemical bond between atoms In the unit cell, and a loop edge that indicates the chemical bond, which is virtual, between atom X in the unit cell and atom Y in the unit cell corresponding to atom Y′ in an adjacent unit cell that is adjacent to the unit cell, in which the atom Y′ has the chemical bond with the atom X; and analyze the crystalline material by using the graph.

## Claims

### Claim 1

An information processing device comprising:
a memory; and
a processor coupled to the memory and configured to:
create a loop graph that has intra-cell nodes that indicate atoms in one unit cell of a crystalline material, an intra-cell edge that indicates a chemical bond between atoms in the unit cell, and a loop edge that Indicates the chemical bond, which is virtual, between atom X in the unit cell and atom Y in the unit cell corresponding to atom Y′ in an adjacent unit cell that is adjacent to the unit cell, in which the atom Y′ has the chemical bond with the atom X; and
analyze the crystalline material by using the graph.

### Claim 2 (depends on 1)

The information processing device according to claim 1, wherein the processor:
creates a first loop graph of a unit cell of a first crystalline material as the loop graph and a second loop graph of a unit cell of a second crystalline material as the loop graph, and
analyzes similarity between the first crystalline material and the second crystalline material by using the first loop graph and the second loop graph.

### Claim 3 (depends on 2)

The information processing device according to claim 2, wherein
the analysis of similarity involves solving, with an annealing machine, a maximum independent set problem in a conflict graph represented by an Ising model equation,
in which the conflict graph is created on the basis of a rule that an edge is created between two nodes when the nodes are compared and are not identical to each other, and no edge is created between two nodes when the nodes are compared and are identical to each other, in which each of the nodes is a combination of one of node atoms that constitute the unit cell of the first crystalline material expressed as a graph and one of node atoms that constitute the unit cell of the second crystalline material expressed as a graph.

### Claim 4

A crystalline material analysis method executed by a computer, the method comprising:
a graph creation process of creating a loop graph that has intra-cell nodes that indicate atoms in one unit cell of a crystalline material, an intra-cell edge that indicates a chemical bond between atoms in the unit cell, and a loop edge that indicates the chemical bond, which is virtual, between atom X in the unit cell and atom Y in the unit cell corresponding to atom Y′ in an adjacent unit cell that is adjacent to the unit cell, in which the atom Y′ has the chemical bond with the atom X; and
an analysis process of analyzing the crystalline material by using the loop graph.

### Claim 5 (depends on 4)

The crystalline material analysis method according to claim 4, wherein
in the graph creation process, a first loop graph of a unit cell of a first crystalline material as the loop graph and a second loop graph of a unit cell of a second crystalline material as the loop graph are created, and
in the analysis process, similarity between the first crystalline material and the second crystalline material is analyzed by using the first loop graph and the second loop graph.

### Claim 6 (depends on 5)

The crystalline material analysis method according to claim 5, wherein
the analysis of similarity involves solving, with an annealing machine, a maximum independent set problem in a conflict graph represented by an Ising model equation,
in which the conflict graph is created on the basis of a rule that an edge is created between two nodes when the nodes are compared and are not identical to each other, and no edge is created between two nodes when the nodes are compared and are identical to each other, in which each of the nodes is a combination of one of node atoms that constitute the unit cell of the first crystalline material expressed as a graph and one of node atoms that constitute the unit cell of the second crystalline material expressed as a graph.

### Claim 7

A non-transitory computer-readable recording medium having stored therein a program for causing a computer to execute a crystalline material analysis process comprising:
creating a loop graph that has intra-cell nodes that indicate atoms in one unit cell of a crystalline material, an intra-cell edge that indicates a chemical bond between atoms in the unit cell, and a loop edge that indicates the chemical bond, which is virtual, between atom X in the unit cell and atom Y in the unit cell corresponding to atom Y′ in an adjacent unit cell that is adjacent to the unit cell, in which the atom Y′ has the chemical bond with the atom X; and
analyzing the crystalline material by using the loop graph.

### Claim 8 (depends on 7)

The non-transitory computer-readable recording medium according to claim 7, wherein
in the loop graph creation, a first loop graph of a unit cell of a first crystalline material as the loop graph and a second loop graph of a unit cell of a second crystalline material as the loop graph are created, and
in the analysis, similarity between the first crystalline material and the second crystalline material is analyzed by using the first loop graph and the second loop graph.

### Claim 9 (depends on 8)

The non-transitory computer-readable recording medium according to claim 8, wherein
the analysis of similarity involves solving, with an annealing machine, a maximum independent set problem in a conflict graph represented by an Ising model equation,
in which the conflict graph is created on the basis of a rule that an edge is created between two nodes when the nodes are compared and are not identical to each other, and no edge is created between two nodes when the nodes are compared and are identical to each other, in which each of the nodes is a combination of one of node atoms that constitute the unit cell of the first crystalline material expressed as a graph and one of node atoms that constitute the unit cell of the second crystalline material expressed as a graph.