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 | Pccn (56) | 8.872 | 35.026 | 12.454 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 8.557 | 35.415 | 12.368 | 90.00 | 90.00 | 90.00 | -2588.356 eV | 0.89% | Download CIF |
| MACE-OFF | Pccn (56) | 8.699 | 34.948 | 12.155 | 90.00 | 90.00 | 90.00 | -299068.599 kJ/mol | 0.76% | Download CIF |
| UMA Best | Pccn (56) | 8.873 | 35.039 | 12.456 | 90.00 | 90.00 | 90.00 | -2581.501 eV | 0.01% | Download CIF |
| GAFF+MACE | Pccn (56) | 8.565 | 35.241 | 12.393 | 90.00 | 90.00 | 90.00 | -2588.341 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 8.677 | 34.269 | 12.120 | 90.00 | 90.00 | 90.00 | -299068.629 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | Pccn (56) | 8.978 | 33.976 | 12.502 | 90.00 | 90.00 | 90.00 | -2581.213 eV | 0.76% | 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.