In this work, we compare the existing nonpolarizable force fields developed to study the solid or solution phases of hybrid organic-inorganic halide perovskites with the AMOEBA polarizable force field. The aim is to test whether more computationally expensive polarizable force fields like AMOEBA offer better transferability between solution and solid phases, with the ultimate goal being the study of crystal nucleation, growth, and other interfacial phenomena involving these ionic compounds. In the context of hybrid perovskites, AMOEBA force field parameters already exist for several elements in solution, and we decided to leave them unchanged and to only parameterize the missing ones (Pb2+ and CH3NH3 + ions) in order to maximize transferability and avoid overfitting to the specific examples studied here. Overall, we find that AMOEBA yields accurate hydration free energies (within 5%) for typical ionic species while showing the correct ordering of stability for the different crystal polymorphs of CsPbI3 and CH3NH3PbI3. Although the existing parameters do not accurately reproduce all transition temperatures and lattice parameters, AMOEBA offers better transferability between solution and solid states than existing nonpolarizable force fields.

中文翻译：

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评估AMOEBA力场，以模拟固态和溶液中的金属卤化物钙钛矿。

在这项工作中，我们将现有的非极化力场与AMOEBA极化力场进行了比较，以研究杂化有机-无机卤化物钙钛矿的固相或固溶相。目的是测试更昂贵的可极化极化力场（例如AMOEBA）是否在溶液和固相之间提供更好的传递性，最终目的是研究涉及这些离子化合物的晶体成核，生长和其他界面现象。在混合钙钛矿的背景下，溶液中已经存在几种元素的AMOEBA力场参数，我们决定将其保留不变，仅对缺失的元素（Pb2 +和CH3NH3 +离子）进行参数化处理，以最大程度地提高传递性并避免过度拟合这里研究的具体例子。总体，我们发现AMOEBA可为典型的离子物种产生准确的水合自由能（5％内），同时显示CsPbI3和CH3NH3PbI3不同晶体多晶型物的稳定性的正确顺序。尽管现有的参数不能准确地再现所有的转变温度和晶格参数，但AMOEBA与现有的非极化力场相比，在固溶和固相之间的传递性更好。