Crystal Structure Generation Based On Material Properties

• URL: http://arxiv.org/abs/2411.08464v1
• Date: Wed, 13 Nov 2024 09:36:50 GMT
• Title: Crystal Structure Generation Based On Material Properties
• Authors: Chao Huang, JiaHui Chen, HongRui Liang, ChunYan Chen, Chen Chen,
• Abstract summary: We propose a Crystal DiT model to generate the crystal structure from the expected material properties. Experimental verification shows that our proposed method has good performance.
• Score: 7.28655553959202
• License:
• Abstract: The discovery of new materials is very important to the field of materials science. When researchers explore new materials, they often have expected performance requirements for their crystal structure. In recent years, data-driven methods have made great progress in the direction plane of crystal structure generation, but there is still a lack of methods that can effectively map material properties to crystal structure. In this paper, we propose a Crystal DiT model to generate the crystal structure from the expected material properties by embedding the material properties and combining the symmetry information predicted by the large language model. Experimental verification shows that our proposed method has good performance.

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