diff --git a/src/matgl/ext/ase.py b/src/matgl/ext/ase.py index 26d0a2a6..4d90fec6 100644 --- a/src/matgl/ext/ase.py +++ b/src/matgl/ext/ase.py @@ -178,7 +178,7 @@ def calculate( calc_result = self.potential(graph, lattice, state_attr_default) self.results.update( energy=calc_result[0].detach().cpu().numpy().item(), - free_energy=calc_result[0].detach().cpu().numpy(), + free_energy=calc_result[0].detach().cpu().numpy().item(), forces=calc_result[1].detach().cpu().numpy(), ) if self.compute_stress: