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 | P32 (145) | 9.814 | 9.814 | 13.363 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P32 (145) | 9.235 | 9.235 | 12.795 | 90.00 | 90.00 | 120.00 | -697.439 eV | 2.68% | Download CIF |
| MACE-OFF | P32 (145) | 9.492 | 9.492 | 13.029 | 90.00 | 90.00 | 120.00 | -86752.669 kJ/mol | 1.51% | Download CIF |
| UMA Best | P32 (145) | 9.776 | 9.776 | 13.199 | 90.00 | 90.00 | 120.00 | -696.091 eV | 0.33% | Download CIF |
| GAFF+MACE | P32 (145) | 9.350 | 9.350 | 12.949 | 90.00 | 90.00 | 120.00 | -697.087 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P32 (145) | 9.430 | 9.430 | 13.245 | 90.00 | 90.00 | 120.00 | -86752.612 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P32 (145) | 9.657 | 9.657 | 13.422 | 90.00 | 90.00 | 120.00 | -695.869 eV | 0.61% | 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.