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) | 7.735 | 14.341 | 39.815 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.573 | 14.232 | 39.599 | 90.00 | 90.00 | 90.00 | -2991.909 eV | 0.57% | Download CIF |
| MACE-OFF | P212121 (19) | 7.540 | 14.102 | 39.144 | 90.00 | 90.00 | 90.00 | -284469.495 kJ/mol | 0.98% | Download CIF |
| UMA Best | P212121 (19) | 7.735 | 14.342 | 39.820 | 90.00 | 90.00 | 90.00 | -2980.506 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.447 | 14.166 | 39.945 | 90.00 | 90.00 | 90.00 | -2991.937 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.465 | 14.102 | 39.315 | 90.00 | 90.00 | 90.00 | -284469.522 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.581 | 14.421 | 40.053 | 90.00 | 90.00 | 90.00 | -2980.471 eV | 0.52% | 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.