Crystal Structure Identification via Spectral Correlation

Resolve Bottlenecks,
Find Innovative SolutionsGenerate Solutions

Solution Overview

Problem

Existing methods for identifying crystal structures, such as the Rietveld method and density functional theory, face challenges in efficiently and accurately determining unknown crystal structures due to high computational costs and limitations in considering a large number of structures.

Innovation Solution

An information processing method executed by a computer that acquires experimental and computational spectrum information to correlate and optimize candidate crystal structures, allowing for efficient and accurate identification of unknown crystal structures.

Engineering Contradictions & Design Principles

VSEngineering Contradiction Analysis

1Measurement precision

If conventional methods like Rietveld method or density functional theory are used to identify crystal structures, then identification accuracy can be achieved, but computational cost and time consumption increase significantly

Engineering Contradiction:

Improvecrystal structure identification accuracyVSAvoidcomputational time

Core Design Contradiction:

Measurement precisionVSLoss of time

Solution Approach 1:

The system performs preliminary action by pre-calculating and storing computational spectra for multiple candidate crystal structures in a database before actual identification tasks. When experimental spectrum data is obtained, the system directly compares it against pre-computed reference spectra, eliminating the need for time-consuming real-time calculations and enabling rapid crystal structure identification while maintaining accuracy

Inventive Principle:

Principle #10Preliminary action

Solution Approach 2:

The invention creates copies of computational spectra for various candidate crystal structures and stores them as reference data. Instead of performing complex calculations during identification, the system copies and compares experimental spectra against these pre-existing spectral fingerprints, dramatically reducing computational time while preserving identification precision

Inventive Principle:

Principle #26Copying

2Measurement precision

If a large number of candidate structures are considered for identification, then identification accuracy improves, but computational complexity and costs increase

Engineering Contradiction:

Improvecrystal structure identification accuracyVSAvoidcomputational system complexity

Core Design Contradiction:

Measurement precisionVSDevice complexity

Solution Approach 1:

The system segments the crystal structure identification problem into two independent parts: (1) generating candidate crystal structures based on material composition, and (2) comparing their computational spectra with experimental spectra. This segmentation allows the system to evaluate multiple candidates efficiently by comparing pre-computed spectral fingerprints rather than performing full structural optimizations for each candidate

Inventive Principle:

Principle #1Segmentation

Solution Approach 2:

The invention introduces computational spectra as an intermediary representation that bridges material composition and crystal structure identification. Instead of directly comparing complex structural parameters, the system uses spectral fingerprints as intermediaries, enabling efficient comparison of multiple candidate structures while maintaining high identification accuracy

Inventive Principle:

Principle #24Intermediary (Mediator)

3Measurement precision

If computational spectra are calculated for multiple candidate structures, then identification accuracy improves, but computational cost increases

Engineering Contradiction:

Improvecrystal structure identification accuracyVSAvoidcomputational energy

Core Design Contradiction:

Measurement precisionVSUse of energy by moving object

Solution Approach 1:

The system performs preliminary action by pre-calculating and storing computational spectra for candidate crystal structures in a database. These spectra are computed once and reused for multiple identification tasks, eliminating redundant calculations and significantly reducing computational energy requirements while maintaining the ability to accurately identify crystal structures through spectral comparison

Inventive Principle:

Principle #10Preliminary action

Data Source

PatentUS20250029683A1Information processing method, information processing system, and non-transitory computer-readable recording medium

Publication Date: 2025.01.23 PANASONIC INTELLECTUAL PROPERTY MANAGEMENT CO LTD

AI summary

An information processing method is an information processing method to be executed by a computer. The information processing method includes acquiring experimental spectrum information indicating an experimental spectrum obtained by actually measuring a material to be searched for; acquiring material information regarding a composition of the material; generating, based on the material information, pieces of candidate structure information regarding candidate structures that are candidates for a crystal structure of the material, and acquiring computational spectrum information indicating computational spectra each corresponding to a corresponding one of the candidate structures; generating structure information regarding the crystal structure, based on a correlation between the experimental spectrum information and the computational spectrum information; and outputting the generated structure information.