Crystal Structure Prediction

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Overview

Crystal structure prediction (CSP) seeks the three-dimensional arrangements of atoms or molecules that form crystals, helping researchers identify materials and polymorphs before they are made. Methods include energy-landscape searches using density functional theory or machine-learned interatomic potentials, and generative models such as diffusion and flow matching that predict coordinates, lattices, and symmetry; molecular CSP also models molecular orientations and packing. Some approaches infer structures from powder or electron diffraction, while benchmarks assess structural matches, stability, novelty, and recovery of experimental forms. A central tension is that fast models can perform well on standard benchmarks yet rely on known structural prototypes, so generalization to unfamiliar structures and noisy experimental data remains a challenge.

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34 papers5 papers in the last four weeks, down 17% on the four weeks before. 0.0% of all new papers.

  1. NextCrystal: a Symmetry-Driven Generative Framework for Crystal Structure Prediction

    Feb 19, 2026Jinming Mu, Lixin He, Xudong Zhu +1Crystal Structure PredictionCrystal Structure Generation

    Laboratory of Quantum Information, University of Science and Technology of China, Hefei 230026, Anhui, China · Institute of Artificial Intelligence, Hefei Comprehensive National Science Center, Hefei 230088, Anhui, China

  2. MolCrystalFlow: Molecular Crystal Structure Prediction via Flow Matching

    Feb 17, 2026Cheng Zeng, Harry W. Sullivan, Thomas Egg +8Crystal Structure PredictionFlow-Based Generative Modeling

    Department of Chemistry, University of Florida, Gainesville, FL 32611, USA · Quantum Theory Project, University of Florida, Gainesville, FL 32611, USA · Department of Chemical Engineering and Material Science, University of Minnesota - Twin Cities, Minneapolis, MN 55455, USA +6

  3. Revisiting the Broken Symmetry Phase of Solid Hydrogen: A Neural Network Variational Monte Carlo Study

    Dec 19, 2025Shengdu Chai, Chen Lin, Xinyang Dong +4Variational Monte CarloCrystal Structure Prediction

    Interdisciplinary Center for Theoretical Physics and Information Sciences (ICTPIS), Fudan University, Shanghai 200433, China · Shanghai Artificial Intelligence Laboratory, Shanghai 200232, China · Department of Engineering, University of Oxford, Oxford OX1 4BH, UK +4

  4. FastCSP: Accelerated Molecular Crystal Structure Prediction with Universal Model for Atoms

    Aug 4, 2025Vahe Gharakhanyan, Yi Yang, Luis Barroso-Luque +24Crystal Structure Prediction

    Fundamental AI Research at Meta · Department of Materials Science and Engineering, Carnegie Mellon University, Pittsburgh, PA, USA · Department of Chemistry, University of California Riverside, Riverside, CA, USA +3