Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field

<p>OpenFF Industry Public Dataset optimized at the (1) B3LYP-D3BJ / DZVP; (2) OpenFF-2.0.0; (3) Gaff-2.11-AM1BCC; (3) OPLS4 + default parameters; (4) OPLS4 + custom parameters.</p> <p>For (1) the corresponding tar.gz archive contains (a) sdf files of the final, optimized geometries and (b) json files with molecular properties of the final step of the optimization.</p> <p>For (2-4) the corresponding tar.gz archive contains sdf files of the final, optimized geometries.</p> <p>Note: The optimization carried out with both OPLS4 including default and custom parameters (4) was performed&nbsp;using the ffld_server to include virtual sites.</p>