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) | 5.106 | 5.176 | 6.191 | 87.63 | 78.12 | 77.08 | - | - | Download CIF |
| MACE | P-1 (2) | 5.201 | 5.323 | 6.167 | 89.93 | 75.07 | 74.35 | -110.517 eV | 1.60% | Download CIF |
| MACE-OFF | P-1 (2) | 5.188 | 5.207 | 5.884 | 84.88 | 76.79 | 76.45 | -17255.482 kJ/mol | 1.63% | Download CIF |
| UMA Best | P-1 (2) | 5.195 | 5.201 | 6.228 | 89.21 | 78.78 | 76.90 | -110.852 eV | 0.69% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.227 | 5.262 | 6.082 | 76.44 | 88.44 | 74.51 | -110.505 eV | 3.20% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.006 | 5.235 | 6.032 | 80.14 | 84.69 | 78.16 | -17255.468 kJ/mol | 2.35% | Download CIF |
| GAFF+UMA | P1 (1) | 5.022 | 5.300 | 6.191 | 80.47 | 87.25 | 77.49 | -110.844 eV | 2.22% | 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.