AI-assisted rapid crystal structure generation towards a target …
1 day ago · Abstract In material design, traditional crystal structure prediction approaches are expensive as they require extensive structural sampling through expensive energy …
CrystalFormer-CSP: Thinking Fast and Slow for Crystal Structure Prediction
Dec 20, 2025 · Crystal structure prediction is a fundamental problem in materials science. We present CrystalFormer-CSP, an efficient framework that unifies data-driven heuristic and …
Crystal structure prediction - Wikipedia
Most commonly, the term crystal structure prediction refers to a search for the minimum-energy arrangement of the constituent atoms (or, for molecular crystals, of its molecules) in space.
CrySPAI: A New Crystal Structure Prediction Software Based on ...
Mar 6, 2025 · In this paper, we present a crystal structure prediction software based on artificial intelligence, named as CrySPAI, to predict energetically stable crystal structures of inorganic …
Stable crystal structure prediction using machine learning-based ...
Nov 1, 2025 · Our paper proposes a method using formation energy and Lennard-Jones potential as evaluation indicators to ensure the stability of predicted crystal structures.
Crystal Structure Prediction: Advances and Future Directions
Apr 29, 2025 · Explore recent advancements in crystal structure prediction, including computational methods, data-driven approaches, and future research directions.
Crystal Structure Prediction Using a Self-Attention Neural …
Apr 14, 2025 · The model incorporates a self-attention mechanism to enhance prediction accuracy by learning and extracting both local and global features of three-dimensional …
Machine learning assisted crystal structure prediction made simple
Sep 30, 2024 · In this section, we review applications of crystal structure characterization, property prediction, and ML force fields in structure generation, global structure search, and …
Advancements in Crystal Structure Prediction Using AI
Jul 18, 2025 · To build a useful random forest model for predicting crystal structures, the first step is to gather a large dataset of electron diffraction patterns from known crystal structures. In this …
Efficient crystal structure prediction based on the symmetry …
Feb 27, 2025 · This generator extracts both global and local features of explored crystal structures using group and graph theory.