Increase the number of atoms in the generated structure

[loilisxka]

Hey, I'm using mattergen to make a machine learning force field dataset. It's very helpful for me, but I hope that mattergen can generate structures with high number of atoms, is there any way to achieve this?

[ClaudioZeni]

HI @loilisxka, the current version of MatterGen supports up to 20 atoms in the unit cell, there is no easy way to overcome this limit and maintain good performance.

That said, if you are interested in making a dataset for a machine learning force fields, maybe you could augment it by replicating unit cells generated by MatterGen and then running Molecular Dynamics with the reference method of your choice on those supercells to obtain data also for systems with more than 20 atoms in the unit cell.