Training sets for A unified microscopic picture of cation and anion migration in MAPbI3

The training sets of the MAPbI3 machine learning potentials used in arXiv.2605.02685 are provided. These training sets, in combination with the training parameters provided in the publication, can be used for generating the force fields. The training sets are provided in the .extxyz format, with the stress tensors and total energy written in the header, and forces written in the last three columns for each structure. In the publication, these sets are used for training Allegro models, but in principle, this data can be used to train any interatomic potential that reads .extxyz as a valid input training format. The training sets are: training_set_MAPbI3_charged_defects.extxyz: Includes negatively charged iodide interstitial (I_I^-), positively charged iodide vacancy (V_I^+), positively charged methylammonium interstitial (I_MA^+), and negatively charged methylammonium vacancy (V_MA^+). training_set_MAPbI3_PT.extxyz: Phase transition model training_set_MAPbI3_neutral_MA_interstitial.extxyz: Neutral methylammonium interstitial (I_MA^0) training_set_MAPbI3_neutral_MA_vacancy.extxyz: Neutral methylammonium vacancy (V_MA^0)本数据集提供了arXiv.2605.02685中所使用的MAPbI3机器学习势训练集。结合该论文中给出的训练参数，可用于构建分子力场。该训练集采用.extxyz格式存储，应力张量与总能量写入文件头部，每个结构的原子受力信息则写入最后三列。本研究中，该数据集被用于训练Allegro模型，但原则上，该数据可用于训练任何支持.extxyz作为有效输入训练格式的原子间势模型。本次提供的训练集如下： 1. training_set_MAPbI3_charged_defects.extxyz：包含带负电的碘间隙缺陷（I_I^-）、带正电的碘空位（V_I^+）、带正电的甲胺（methylammonium，简称MA）间隙缺陷（I_MA^+）以及带负电的甲胺空位缺陷（V_MA^+）。 2. training_set_MAPbI3_PT.extxyz：相变模型数据集。 3. training_set_MAPbI3_neutral_MA_interstitial.extxyz：中性甲胺间隙缺陷（I_MA^0）。 4. training_set_MAPbI3_neutral_MA_vacancy.extxyz：中性甲胺空位缺陷（V_MA^0）。