Shotgun crystal structure prediction using machine-learned formation energies

• URL: http://arxiv.org/abs/2305.02158v5
• Date: Tue, 20 Aug 2024 10:41:52 GMT
• Title: Shotgun crystal structure prediction using machine-learned formation energies
• Authors: Chang Liu, Hiromasa Tamaki, Tomoyasu Yokoyama, Kensuke Wakasugi, Satoshi Yotsuhashi, Minoru Kusaba, Artem R. Oganov, Ryo Yoshida,
• Abstract summary: Crystal structures of assembled atoms can be predicted by finding the global or local minima of the energy surface within a broad space of atomic configurations. Here, we present significant progress toward solving the crystal structure prediction problem. We performed noniterative, single-shot screening using a large library of virtually created crystal structures with a machine-learning energy predictor.
• Score: 3.2563787689949133
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Stable or metastable crystal structures of assembled atoms can be predicted by finding the global or local minima of the energy surface within a broad space of atomic configurations. Generally, this requires repeated first-principles energy calculations, which is often impractical for large crystalline systems. Here, we present significant progress toward solving the crystal structure prediction problem: we performed noniterative, single-shot screening using a large library of virtually created crystal structures with a machine-learning energy predictor. This shotgun method (ShotgunCSP) has two key technical components: transfer learning for accurate energy prediction of pre-relaxed crystalline states, and two generative models based on element substitution and symmetry-restricted structure generation to produce promising and diverse crystal structures. First-principles calculations were performed only to generate the training samples and to refine a few selected pre-relaxed crystal structures. The ShotunCSP method is computationally less intensive than conventional methods and exhibits exceptional prediction accuracy, reaching 93.3% in benchmark tests with 90 different crystal structures.

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