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) | 9.613 | 13.030 | 11.559 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 9.280 | 12.674 | 11.105 | 90.00 | 90.00 | 90.00 | -934.235 eV | 1.69% | Download CIF |
| MACE-OFF | Pna21 (33) | 9.312 | 12.814 | 10.986 | 90.00 | 90.00 | 90.00 | -90024.397 kJ/mol | 1.62% | Download CIF |
| UMA Best | Pna21 (33) | 9.619 | 12.920 | 11.323 | 90.00 | 90.00 | 90.00 | -929.189 eV | 0.49% | Download CIF |
| GAFF+MACE | Pna21 (33) | 9.248 | 12.772 | 11.045 | 90.00 | 90.00 | 90.00 | -934.268 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 9.364 | 12.953 | 10.841 | 90.00 | 90.00 | 90.00 | -90024.352 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | Pna21 (33) | 9.543 | 13.207 | 10.993 | 90.00 | 90.00 | 90.00 | -929.096 eV | 1.16% | 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.