Molecular calculation with OCP-calculator

Dear OCP team,

Thank you for your amazing working.
I’m interested in OCP-calculator and calculate energy of slab and slab with adsorbate with ASE and OCP-calcurator(eg. gemnet-T). However, errors ocuured when I calculate molecule(adsorbate) only.
Could I calculate energy of a molecule with OCP-calculator?

Thank you in advance.

Can you share any error you’re running into. Technically, nothing should be stopping you from using the OCP-calculator to make adsorbate predictions. As far as if the results are meaningful, our models were trained for adsorption energy so the models were never tasked with predicting an energy of an isolated molecule…so those results are likely to be very poor.

Thank you for your prompt reply.
I send the error message.
I understand the situation. If that’s the case, is it not possible to calculate an adsorption energy with OCP-calculator? (Eads = Eslab+molec - Eslab - Emolec)


File e:\sakai\ocp-main\ocpmodels\common\utils.py:590, in (.0)
586 max_rep = [rep_a1.max(), rep_a2.max(), rep_a3.max()]
588 # Tensor of unit cells
589 cells_per_dim = [
→ 590 torch.arange(-rep, rep + 1, device=device, dtype=torch.float)
591 for rep in max_rep
592 ]
593 unit_cell = torch.cat(torch.meshgrid(cells_per_dim), dim=-1).reshape(-1, 3)
594 num_cells = len(unit_cell)

RuntimeError: unsupported range: -nan(ind) → nan