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 | Pbam (55) | 8.017 | 16.084 | 14.775 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbam (55) | 7.702 | 15.772 | 14.779 | 90.00 | 90.00 | 90.00 | -1111.625 eV | 0.98% | Download CIF |
| MACE-OFF | Pbam (55) | 7.855 | 15.583 | 14.884 | 90.00 | 90.00 | 90.00 | -173017.963 kJ/mol | 0.98% | Download CIF |
| UMA Best | Pbam (55) | 8.021 | 16.088 | 14.782 | 90.00 | 90.00 | 90.00 | -1111.223 eV | 0.02% | Download CIF |
| GAFF+MACE | Pc (7) | 15.209 | 7.598 | 14.694 | 90.00 | 95.86 | 90.00 | -1111.075 eV | 24.38% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 15.527 | 7.455 | 14.883 | 90.00 | 90.61 | 90.00 | -173017.618 kJ/mol | 24.73% | Download CIF |
| GAFF+UMA | Pc (7) | 15.572 | 7.737 | 14.895 | 90.00 | 94.63 | 90.00 | -1110.407 eV | 24.92% | 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.