ANI-1xBB dataset: 13144877 molecular geometries generated by the automatic bond breaking workflow. QC properties calculated by B97-3c DFT with electronic temperature at 0K, 1000K, 5000K
You can download datasets used in the paper and extract the zip file under ./data folder in the code base repository https://github.com/parkyjmit/LACL. Both QM9 and QMugs should be saved
We recently published a high quality validation set for testing conformer generators, consisting of structures from both the PDB and the CSD (Hawkins, P. C. D. et al. J. Chem. Inf. Model. 2010, 50, 57
Here, we introduce a low energy conformer generation algorithm using ANI-ML potentials at the DFT accuracy and benchmark in reproducing bioactive conformations. We show that the method is efficient wh