I had run AIM2Net on crystal structure of 50 molecular crystals. I had than compared the RMSCD with experiment and other methods. The results were very bad - worse than p-GNFF, MACE and as expected DFT. Maybe the defalut AIM2Net setting is not suitable for molecular crystals ? Any advice for setup is welcome.
Should I report to autors the worse outliers for analysis ?
Related question - you already implemented periodic Ewald electostatic sumation (as mentioned in 7-th blind test supplementary materials). Any change to make it possible to activate ?
I had run AIM2Net on crystal structure of 50 molecular crystals. I had than compared the RMSCD with experiment and other methods. The results were very bad - worse than p-GNFF, MACE and as expected DFT. Maybe the defalut AIM2Net setting is not suitable for molecular crystals ? Any advice for setup is welcome.
Should I report to autors the worse outliers for analysis ?
Related question - you already implemented periodic Ewald electostatic sumation (as mentioned in 7-th blind test supplementary materials). Any change to make it possible to activate ?