Final dataset generated using the active learning scheme and the test set used to evaluate the models - PALIRS

This repository provides data supporting the publication:https://doi.org/10.1038/s41524-025-01827-8 It includes the initial geometries of 24 organic molecules (both DFT-optimized and non-optimized), the datasets generated through the active learning (AL) process for training machine-learned interatomic potentials (MLIPs), and the test sets used to evaluate their performance and transferability. For details on model reproduction, please visit:https://gitlab.com/cest-group/PALIRS Contents Total_AL_data.xyz – 16,485 structures generated through active learning cycles for MLIP training. Extxyz format.Test_AL_data.xyz – 480 clustered structures from MLMD trajectories for MLIP validation. Extxyz format.Test_data_transferability.xyz – 400 clustered structures for assessing MLIP transferability. Extxyz format.WO_Opt_initial_str.zip – Non-optimized initial geometries of 24 organic molecules. Zip archive containing separate FHI-aims geometry.in files.Opt_initial_str.zip – DFT-optimized geometries of the same 24 molecules. Zip archive containing separate FHI-aims geometry.in files.本仓库提供支持下述学术论文的数据集：https://doi.org/10.1038/s41524-025-01827-8 其涵盖24种有机分子的初始几何构型（含经密度泛函理论（DFT）优化与未优化两类）、用于训练机器学习原子间势（MLIPs）的主动学习（AL）流程生成数据集，以及用于评估其性能与可迁移性的测试集。 如需了解模型复现细节，请访问：https://gitlab.com/cest-group/PALIRS 数据集内容如下： Total_AL_data.xyz：通过主动学习循环生成的16485个用于MLIP训练的结构，格式为Extxyz。 Test_AL_data.xyz：来自机器学习分子动力学（MLMD）轨迹的480个聚类结构，用于MLIP模型验证，格式为Extxyz。 Test_data_transferability.xyz：400个聚类结构，用于评估MLIP的可迁移性，格式为Extxyz。 WO_Opt_initial_str.zip：24种有机分子的未优化初始几何构型，为包含独立FHI-aims格式geometry.in文件的压缩归档。 Opt_initial_str.zip：上述24种分子经DFT优化后的几何构型，为包含独立FHI-aims格式geometry.in文件的压缩归档。