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) | 7.384 | 7.678 | 11.639 | 93.22 | 90.40 | 114.47 | - | - | Download CIF |
| MACE | P-1 (2) | 7.027 | 7.214 | 10.813 | 88.58 | 87.29 | 67.30 | -429.556 eV | 8.08% | Download CIF |
| MACE-OFF | P-1 (2) | 7.146 | 7.457 | 11.227 | 92.06 | 90.58 | 114.34 | -51863.237 kJ/mol | 1.74% | Download CIF |
| UMA Best | P-1 (2) | 7.383 | 7.672 | 11.638 | 93.25 | 90.39 | 114.46 | -424.528 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.028 | 7.205 | 10.844 | 88.48 | 87.47 | 67.24 | -429.548 eV | 8.05% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.146 | 7.463 | 11.230 | 92.18 | 90.58 | 114.38 | -51863.236 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.382 | 7.646 | 11.621 | 93.40 | 90.47 | 114.46 | -424.522 eV | 0.12% | 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.