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) | 4.767 | 9.735 | 18.072 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.936 | 9.731 | 17.062 | 90.00 | 90.00 | 90.00 | -581.761 eV | 1.53% | Download CIF |
| MACE-OFF | P212121 (19) | 5.071 | 9.810 | 16.599 | 90.00 | 90.00 | 90.00 | -78427.362 kJ/mol | 2.55% | Download CIF |
| UMA Best | P212121 (19) | 4.814 | 9.775 | 18.222 | 90.00 | 90.00 | 90.00 | -578.712 eV | 0.37% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.104 | 9.736 | 16.419 | 90.00 | 90.00 | 90.00 | -581.793 eV | 2.70% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.978 | 9.864 | 16.766 | 90.00 | 90.00 | 90.00 | -78427.330 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.978 | 9.825 | 17.534 | 90.00 | 90.00 | 90.00 | -578.677 eV | 1.39% | 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.