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) | 7.417 | 12.164 | 25.130 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.499 | 11.418 | 24.704 | 90.00 | 90.00 | 90.00 | -1459.734 eV | 1.49% | Download CIF |
| MACE-OFF | P212121 (19) | 7.262 | 11.724 | 24.883 | 90.00 | 90.00 | 90.00 | -161863.610 kJ/mol | 1.12% | Download CIF |
| UMA | P212121 (19) | 7.365 | 12.074 | 25.111 | 90.00 | 90.00 | 90.00 | -1453.935 eV | 0.25% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.422 | 11.769 | 24.716 | 90.00 | 90.00 | 90.00 | -1459.553 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.249 | 12.052 | 24.935 | 90.00 | 90.00 | 90.00 | -161863.471 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 7.392 | 12.101 | 25.036 | 90.00 | 90.00 | 90.00 | -1453.862 eV | 0.20% | 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.