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 | P-4 (81) | 24.121 | 24.121 | 7.638 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P-4 (81) | 23.444 | 23.444 | 7.838 | 90.00 | 90.00 | 90.00 | -2644.493 eV | 1.37% | Download CIF |
| MACE-OFF | P-4 (81) | 23.750 | 23.750 | 7.494 | 90.00 | 90.00 | 90.00 | -274320.190 kJ/mol | 0.83% | Download CIF |
| UMA Best | P-4 (81) | 24.030 | 24.030 | 7.618 | 90.00 | 90.00 | 90.00 | -2634.862 eV | 0.17% | Download CIF |
| GAFF+MACE | P-4 (81) | 23.169 | 23.169 | 7.908 | 90.00 | 90.00 | 90.00 | -2644.294 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P-4 (81) | 23.628 | 23.628 | 7.566 | 90.00 | 90.00 | 90.00 | -274320.127 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P-4 (81) | 23.716 | 23.716 | 7.637 | 90.00 | 90.00 | 90.00 | -2634.499 eV | 0.56% | 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.