7th CCDC CSP blind test training data for AIMNet2 machine-learned neural network potentials

<p dir="ltr">Training data used by Group 16 for both phases (structure generation and structure ranking) of the seventh CCDC CSP blind test. These target-specific datasets contain molecular clusters (n-mers) and their properties computed with B97M/def2-TZVPP (meta-GGA DFT) method. Each data file contains different number of n-mers, depending on the target. DFT calculation performed with ORCA 5.0.3 software. Properties include energy, forces, atomic charges, and molecular dipole and quadrupole moments.</p><p dir="ltr">The results and conclusions of the 7th CCDC CSP blind test have been published in Acta Crystallographica: </p><p dir="ltr">1) The Seventh Blind Test of Crystal Structure Prediction: Structure Generation Methods – Hunnisett et al., J. Acta. Cryst. B80, Dec 2024. </p><p dir="ltr">2)The Seventh Blind Test of Crystal Structure Prediction: Structure Ranking Methods – Hunnisett et al., J. Acta. Cryst., B80, Dec 2024.</p>