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 | Aea2 (41) | 15.404 | 13.412 | 13.283 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Aea2 (41) | 15.547 | 13.485 | 13.244 | 90.00 | 90.00 | 90.00 | -1822.592 eV | 0.30% | Download CIF |
| MACE-OFF | Aea2 (41) | 15.236 | 13.240 | 13.321 | 90.00 | 90.00 | 90.00 | -195860.290 kJ/mol | 0.44% | Download CIF |
| UMA Best | Aea2 (41) | 15.404 | 13.413 | 13.285 | 90.00 | 90.00 | 90.00 | -1815.044 eV | 0.00% | Download CIF |
| GAFF+MACE | Aea2 (41) | 15.979 | 13.398 | 13.121 | 90.00 | 90.00 | 90.00 | -1822.630 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | Aea2 (41) | 15.191 | 13.250 | 13.334 | 90.00 | 90.00 | 90.00 | -195860.333 kJ/mol | 0.50% | Download CIF |
| GAFF+UMA | Aea2 (41) | 15.600 | 13.339 | 13.289 | 90.00 | 90.00 | 90.00 | -1814.845 eV | 0.31% | 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.