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 | Pbca (61) | 7.374 | 9.713 | 25.203 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.232 | 9.689 | 25.055 | 90.00 | 90.00 | 90.00 | -1113.305 eV | 0.46% | Download CIF |
| MACE-OFF | Pbca (61) | 7.360 | 9.490 | 24.137 | 90.00 | 90.00 | 90.00 | -212737.544 kJ/mol | 1.12% | Download CIF |
| UMA Best | Pbca (61) | 7.423 | 9.746 | 25.330 | 90.00 | 90.00 | 90.00 | -1107.662 eV | 0.25% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.194 | 9.620 | 25.832 | 90.00 | 90.00 | 90.00 | -1113.053 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.252 | 9.643 | 24.304 | 90.00 | 90.00 | 90.00 | -212737.288 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.290 | 9.821 | 25.732 | 90.00 | 90.00 | 90.00 | -1107.467 eV | 0.72% | 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.