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) | 7.165 | 10.327 | 15.487 | 73.16 | 84.83 | 78.48 | - | - | Download CIF |
| MACE | P-1 (2) | 7.156 | 10.295 | 15.426 | 73.20 | 84.70 | 78.26 | -751.534 eV | 0.17% | Download CIF |
| MACE-OFF | P-1 (2) | 7.024 | 10.073 | 15.313 | 73.07 | 84.32 | 79.08 | -84152.927 kJ/mol | 1.03% | Download CIF |
| UMA Best | P-1 (2) | 7.188 | 10.362 | 15.517 | 73.23 | 84.81 | 78.43 | -748.857 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.209 | 10.174 | 15.230 | 74.38 | 85.07 | 76.54 | -751.536 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.065 | 10.050 | 15.253 | 73.87 | 87.11 | 78.78 | -84152.861 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.258 | 10.422 | 15.392 | 104.71 | 90.38 | 100.64 | -748.688 eV | 5.96% | 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.