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) | 7.607 | 8.374 | 14.507 | 78.67 | 81.88 | 73.44 | - | - | Download CIF |
| MACE | P-1 (2) | 7.364 | 8.155 | 14.437 | 81.82 | 80.95 | 75.25 | -581.531 eV | 1.59% | Download CIF |
| MACE-OFF | P-1 (2) | 7.422 | 8.204 | 14.215 | 79.62 | 81.12 | 74.32 | -73956.986 kJ/mol | 1.32% | Download CIF |
| UMA Best | P-1 (2) | 7.611 | 8.376 | 14.520 | 78.66 | 81.84 | 73.44 | -579.620 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.313 | 7.705 | 15.240 | 81.82 | 80.94 | 79.91 | -581.543 eV | 3.79% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.292 | 7.698 | 14.917 | 82.07 | 80.48 | 78.93 | -73956.920 kJ/mol | 3.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.374 | 7.978 | 15.262 | 82.50 | 80.70 | 78.36 | -579.502 eV | 3.08% | 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.