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) | 11.619 | 12.299 | 11.375 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 11.259 | 11.383 | 11.013 | 90.00 | 90.00 | 90.00 | -1067.627 eV | 2.29% | Download CIF |
| MACE-OFF | Pna21 (33) | 11.127 | 11.999 | 10.954 | 90.00 | 90.00 | 90.00 | -110670.097 kJ/mol | 1.73% | Download CIF |
| UMA Best | Pna21 (33) | 11.498 | 12.218 | 11.321 | 90.00 | 90.00 | 90.00 | -1061.311 eV | 0.36% | Download CIF |
| GAFF+MACE | Pna21 (33) | 11.261 | 11.386 | 11.001 | 90.00 | 90.00 | 90.00 | -1067.627 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 11.120 | 12.219 | 10.782 | 90.00 | 90.00 | 90.00 | -110670.090 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | Pna21 (33) | 11.431 | 12.450 | 10.955 | 90.00 | 90.00 | 90.00 | -1061.296 eV | 1.09% | 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.