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 | C2/c (15) | 51.214 | 6.853 | 14.561 | 90.00 | 95.02 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 49.873 | 6.633 | 14.431 | 90.00 | 95.69 | 90.00 | -3174.313 eV | 1.18% | Download CIF |
| MACE-OFF Best | C2/c (15) | 51.320 | 6.939 | 14.533 | 90.00 | 94.75 | 90.00 | -634155.033 kJ/mol | 0.30% | Download CIF |
| UMA | C2/c (15) | 51.692 | 7.037 | 14.777 | 90.00 | 94.92 | 90.00 | -3132.740 eV | 0.86% | Download CIF |
| GAFF+MACE | C2/c (15) | 50.036 | 6.618 | 14.465 | 90.00 | 95.32 | 90.00 | -3173.868 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 50.573 | 7.171 | 14.904 | 90.00 | 93.03 | 90.00 | -634153.985 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | C2/c (15) | 51.550 | 7.002 | 15.014 | 90.00 | 93.54 | 90.00 | -3132.246 eV | 1.13% | 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.