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 | P212121 (19) | 10.449 | 19.944 | 23.439 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.352 | 19.507 | 23.149 | 90.00 | 90.00 | 90.00 | -3272.777 eV | 0.73% | Download CIF |
| MACE-OFF | P212121 (19) | 10.358 | 19.703 | 23.341 | 90.00 | 90.00 | 90.00 | -410571.227 kJ/mol | 0.42% | Download CIF |
| UMA Best | P212121 (19) | 10.451 | 19.947 | 23.446 | 90.00 | 90.00 | 90.00 | -3257.469 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.389 | 19.666 | 23.133 | 90.00 | 90.00 | 90.00 | -3272.451 eV | 0.55% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.346 | 19.334 | 23.302 | 90.00 | 90.00 | 90.00 | -410571.415 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.492 | 19.843 | 23.536 | 90.00 | 90.00 | 90.00 | -3256.913 eV | 0.22% | 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.