aiqm / scripts_for_ani2x_jtct_paper

Scripts to generate the results from the ANI-2x paper.

ani-2x_results

Code to recreate the results in the ANI-2x publication

scripts_for_ani2x_jtct_paper's Issues

training data

Hi,
I find this repository from the JCTC paper. I found this repository only contains the test data. Is the training data available here or somewhere else?

Thanks!

Geometry optimization

Hi,
first of all thanks for the scripts.
I see all structures optimized with ANI2x are already in .xyz files.
Can you also share the scripts used for geometric optimization of such structures?
More in detail, I read from the paper you use LBFGS (from ase, python), I was interested in the optimization details (e.g. fmax and others)

Thank you very much for your time