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 | P-1 (2) | 6.666 | 8.617 | 12.857 | 80.91 | 87.44 | 82.70 | - | - | Download CIF |
| MACE | P-1 (2) | 7.719 | 8.503 | 12.029 | 80.67 | 74.28 | 77.53 | -495.462 eV | 5.65% | Download CIF |
| MACE-OFF | P-1 (2) | 6.550 | 8.441 | 12.856 | 82.09 | 89.40 | 81.26 | -68244.611 kJ/mol | 1.06% | Download CIF |
| UMA Best | P-1 (2) | 6.715 | 8.641 | 12.883 | 80.75 | 87.46 | 82.69 | -492.045 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.775 | 8.560 | 11.854 | 79.51 | 72.12 | 79.03 | -495.466 eV | 6.07% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.102 | 7.920 | 12.681 | 78.98 | 85.26 | 86.95 | -68244.454 kJ/mol | 3.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.204 | 8.308 | 13.050 | 78.72 | 86.07 | 82.79 | -491.770 eV | 2.53% | 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.