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 | P212121 (19) | 12.028 | 14.471 | 14.518 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 11.526 | 13.934 | 14.074 | 90.00 | 90.00 | 90.00 | -1578.581 eV | 1.82% | Download CIF |
| MACE-OFF | P212121 (19) | 11.655 | 14.156 | 14.338 | 90.00 | 90.00 | 90.00 | -201126.621 kJ/mol | 1.09% | Download CIF |
| UMA Best | P212121 (19) | 11.846 | 14.315 | 14.459 | 90.00 | 90.00 | 90.00 | -1574.853 eV | 0.50% | Download CIF |
| GAFF+MACE | P212121 (19) | 11.392 | 13.671 | 13.879 | 90.00 | 90.00 | 90.00 | -1578.826 eV | 2.54% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 11.480 | 14.163 | 14.185 | 90.00 | 90.00 | 90.00 | -201126.559 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.704 | 14.343 | 14.354 | 90.00 | 90.00 | 90.00 | -1574.609 eV | 0.79% | 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.