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) | 8.485 | 31.370 | 10.105 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.318 | 32.106 | 9.978 | 90.00 | 90.00 | 90.00 | -1793.074 eV | 0.93% | Download CIF |
| MACE-OFF | Pbca (61) | 8.349 | 31.092 | 9.662 | 90.00 | 90.00 | 90.00 | -207399.200 kJ/mol | 1.15% | Download CIF |
| UMA Best | Pbca (61) | 8.448 | 31.468 | 9.978 | 90.00 | 90.00 | 90.00 | -1788.239 eV | 0.33% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.240 | 32.177 | 10.026 | 90.00 | 90.00 | 90.00 | -1793.035 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.261 | 31.331 | 9.635 | 90.00 | 90.00 | 90.00 | -207399.226 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.425 | 32.031 | 9.780 | 90.00 | 90.00 | 90.00 | -1787.697 eV | 1.01% | 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.