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 | Pna21 (33) | 6.934 | 12.402 | 15.509 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 7.098 | 12.613 | 15.662 | 90.00 | 90.00 | 90.00 | -877.085 eV | 0.84% | Download CIF |
| MACE-OFF Best | Pna21 (33) | 6.792 | 12.677 | 15.394 | 90.00 | 90.00 | 90.00 | -153314.203 kJ/mol | 0.83% | Download CIF |
| UMA | Pna21 (33) | 7.216 | 12.487 | 15.425 | 90.00 | 90.00 | 90.00 | -867.529 eV | 0.88% | Download CIF |
| GAFF+MACE | Pna21 (33) | 10.116 | 8.378 | 15.740 | 90.00 | 90.00 | 90.00 | -878.038 eV | 13.30% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 8.695 | 8.757 | 17.303 | 90.00 | 90.00 | 90.00 | -153313.224 kJ/mol | 11.06% | Download CIF |
| GAFF+UMA | Pna21 (33) | 8.914 | 8.909 | 17.493 | 90.00 | 90.00 | 90.00 | -865.868 eV | 11.58% | 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.