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) | 6.542 | 13.197 | 16.973 | 79.69 | 87.21 | 85.72 | - | - | Download CIF |
| MACE | P-1 (2) | 6.452 | 13.216 | 16.824 | 79.87 | 87.75 | 85.73 | -966.022 eV | 0.47% | Download CIF |
| MACE-OFF | P-1 (2) | 6.445 | 12.864 | 16.893 | 77.76 | 87.76 | 85.81 | -126401.801 kJ/mol | 0.99% | Download CIF |
| UMA Best | P-1 (2) | 6.543 | 13.192 | 17.008 | 79.67 | 87.18 | 85.70 | -964.288 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.374 | 14.538 | 16.759 | 64.88 | 79.56 | 78.36 | -966.869 eV | 5.10% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.416 | 13.268 | 16.954 | 70.66 | 87.83 | 87.91 | -126401.833 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.437 | 13.712 | 17.180 | 70.17 | 87.30 | 87.88 | -964.230 eV | 2.21% | 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.