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 | Pbca (61) | 6.538 | 29.134 | 14.270 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.749 | 28.600 | 13.149 | 90.00 | 90.00 | 90.00 | -1796.300 eV | 2.15% | Download CIF |
| MACE-OFF | Pbca (61) | 6.273 | 29.196 | 13.777 | 90.00 | 90.00 | 90.00 | -207398.646 kJ/mol | 1.29% | Download CIF |
| UMA Best | Pbca (61) | 6.538 | 29.138 | 14.270 | 90.00 | 90.00 | 90.00 | -1792.413 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.756 | 28.428 | 13.177 | 90.00 | 90.00 | 90.00 | -1796.375 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.356 | 29.290 | 13.674 | 90.00 | 90.00 | 90.00 | -207398.716 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.540 | 29.136 | 14.270 | 90.00 | 90.00 | 90.00 | -1792.330 eV | 0.01% | 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.