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 | Pc (7) | 14.841 | 10.895 | 9.569 | 90.00 | 100.58 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 14.820 | 10.849 | 9.084 | 90.00 | 100.09 | 90.00 | -955.531 eV | 0.99% | Download CIF |
| MACE-OFF | Pc (7) | 14.644 | 10.596 | 9.416 | 90.00 | 101.07 | 90.00 | -105861.406 kJ/mol | 0.99% | Download CIF |
| UMA Best | Pc (7) | 14.826 | 10.896 | 9.475 | 90.00 | 100.60 | 90.00 | -952.757 eV | 0.19% | Download CIF |
| GAFF+MACE | Pc (7) | 14.850 | 10.647 | 9.286 | 90.00 | 101.07 | 90.00 | -955.279 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 14.783 | 10.508 | 9.473 | 90.00 | 101.15 | 90.00 | -105861.406 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | Pc (7) | 14.876 | 10.686 | 9.515 | 90.00 | 101.01 | 90.00 | -952.740 eV | 0.49% | 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.