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) | 15.396 | 17.520 | 16.868 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 15.294 | 17.208 | 16.514 | 90.00 | 90.00 | 90.00 | -3005.492 eV | 0.76% | Download CIF |
| MACE-OFF | Pbca (61) | 15.338 | 17.358 | 16.744 | 90.00 | 90.00 | 90.00 | -328993.682 kJ/mol | 0.34% | Download CIF |
| UMA Best | Pbca (61) | 15.397 | 17.522 | 16.871 | 90.00 | 90.00 | 90.00 | -2990.692 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 15.398 | 17.149 | 16.462 | 90.00 | 90.00 | 90.00 | -3005.533 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 15.354 | 17.384 | 16.506 | 90.00 | 90.00 | 90.00 | -328993.784 kJ/mol | 0.53% | Download CIF |
| GAFF+UMA | Pbca (61) | 15.318 | 17.497 | 16.776 | 90.00 | 90.00 | 90.00 | -2990.455 eV | 0.20% | 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.