From the article of the challenge I see that
Second, the dataset would enable the training of models that take as input rough initial starting positions of the system’s atoms from which the relaxed geometries and energies could be computed.
I know it is very expensive, and out of scope for the challenge itself, but is there an easy way, similar to
python main.py --mode run-relaxations --config-yml configs/s2ef/2M/schnet/schnet.yml \ --checkpoint checkpoints/[TIMESTAMP]/checkpoint.pt
(from TRAIN.me) to actually perform a second relaxation based on DFT?