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) | 14.382 | 9.567 | 11.271 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 13.805 | 9.624 | 11.045 | 90.00 | 90.00 | 90.00 | -916.964 eV | 1.10% | Download CIF |
| MACE-OFF Best | Pna21 (33) | 14.376 | 9.560 | 11.261 | 90.00 | 90.00 | 90.00 | -166624.384 kJ/mol | 0.03% | Download CIF |
| UMA | Pna21 (33) | 14.620 | 9.676 | 11.498 | 90.00 | 90.00 | 90.00 | -919.944 eV | 0.80% | Download CIF |
| GAFF+MACE | Pna21 (33) | 13.812 | 9.186 | 11.732 | 90.00 | 90.00 | 90.00 | -916.652 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 14.174 | 9.037 | 11.520 | 90.00 | 90.00 | 90.00 | -166623.795 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | Pna21 (33) | 14.530 | 9.365 | 11.804 | 90.00 | 90.00 | 90.00 | -919.628 eV | 1.31% | 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.