HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | Pbca (61) | 10.655 | 22.101 | 15.089 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.613 | 21.265 | 14.487 | 90.00 | 90.00 | 90.00 | -2356.987 eV | 1.36% | Download CIF |
| MACE-OFF | Pbca (61) | 10.418 | 21.170 | 15.051 | 90.00 | 90.00 | 90.00 | -230113.518 kJ/mol | 1.12% | Download CIF |
| UMA Best | Pbca (61) | 10.566 | 21.841 | 15.084 | 90.00 | 90.00 | 90.00 | -2341.503 eV | 0.34% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.709 | 21.162 | 14.505 | 90.00 | 90.00 | 90.00 | -2356.996 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.475 | 20.980 | 14.775 | 90.00 | 90.00 | 90.00 | -230113.745 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.565 | 21.618 | 14.872 | 90.00 | 90.00 | 90.00 | -2341.470 eV | 0.74% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.