Faster and more reliable crystal structure prediction of organic molecules
Peer-Reviewed Publication
Updates every hour. Last Updated: 27-Dec-2025 01:11 ET (27-Dec-2025 06:11 GMT/UTC)
Crystal structure prediction (CSP) of organic molecules is a critical task, especially in pharmaceuticals and materials science. However, conventional methods are computationally intensive and time-consuming. Now, researchers from Japan have developed a new workflow: SPaDe-CSP that accelerates CSP by machine learning-based prediction of most probable space groups and crystal densities and employing an efficient neural network potential for structure refinement. It achieved faster and more reliable CSP than conventional methods.
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