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一个尺寸适合所有吗? 开发CPOSS209实验和假设多态数据集,用于测试计算建模方法

Louise S Price1, Matteo Paloni2, Matteo Salvalaglio2

  • 1Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, U.K.

Crystal growth & design
|May 12, 2025
PubMed
概括

本研究评估了有机分子的晶体结构预测 (CSP) 方法,将计算模型与实验数据进行比较. 它强调了准确预测多态体及其能量对各种有机系统的挑战.

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