Fragment Model Creation for Nonmetallic Crystals
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Solution Overview
Problem
The fragment molecular orbital method (FMO method) faces challenges in accurately setting bond detached atoms (BDA) and bond attached atoms (BAA) for nonmetallic crystal models like low quartz, leading to errors due to their three-dimensional and complex structures, unlike one-dimensional polymer models.
Innovation Solution
A fragment model creating device and system that identifies division atom pairs and creates fragment models by associating atoms into basic divisional units, allowing for accurate setting of BDA and BAA candidates within these units, improving the accuracy of calculated results.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If manual setting of BDA and BAA is used for nonmetallic crystal models, then flexibility in model creation is maintained, but accuracy of division atom pair setting deteriorates due to three-dimensional complexity
Solution Approach 1:
The patent segments the complex three-dimensional crystal model into manageable components by automatically identifying and classifying atoms into BDA and BAA categories based on their spatial relationships and bonding patterns. This segmentation approach breaks down the complexity of manual setting while maintaining accuracy through systematic classification rules.
Solution Approach 2:
The system performs self-service by automatically identifying division atom pairs without requiring manual user input. The computer automatically analyzes the crystal model structure, identifies bonding relationships, and sets BDA and BAA pairs based on predefined criteria, eliminating the need for manual configuration while improving accuracy.
2Manufacturing precision
If automatic identification of division atom pairs is implemented, then accuracy of fragment model creation is improved, but computational complexity increases
Solution Approach 1:
The patent applies preliminary action by pre-defining classification rules and bonding criteria before the actual fragment model creation process. The system prepares the identification framework in advance, establishing clear criteria for what constitutes a BDA or BAA based on bonding patterns and spatial relationships, which streamlines the subsequent automatic identification process.
Solution Approach 2:
The patent replaces manual mechanical setting operations with automated computational algorithms. Instead of relying on user interaction to identify and set division atom pairs, the system uses computer-based algorithms to automatically analyze molecular structures, identify bonding relationships, and classify atoms into appropriate categories, thereby improving precision while managing computational complexity through efficient algorithms.
3Measurement precision
If detailed analysis of three-dimensional atom arrangements is performed, then accuracy of division atom pair identification is improved, but calculation time increases
Solution Approach 1:
The patent applies local quality by focusing computational analysis on specific local regions and bonding patterns rather than uniformly analyzing the entire crystal model. The system identifies and analyzes local bonding environments and atomic arrangements where division atom pairs are likely to occur, using targeted local analysis to achieve high accuracy without the computational overhead of exhaustive global analysis.
Data Source
AI summary
A device for creating a fragment model from a crystal model is equipped with a division position identifying section adapted for identifying multiple division atom pairs for multiple atoms contained in the crystal model. The atoms in the division atom pairs are contained in different fragment models. The device is additionally equipped with a model creating section adapted for identifying each of multiple atom groups each composed of atoms bonded to each other in the crystal model and for creating fragment models respectively corresponding to the identified atom groups.