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) | 8.283 | 12.947 | 19.926 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.951 | 13.026 | 19.755 | 90.00 | 90.00 | 90.00 | -1434.022 eV | 0.91% | Download CIF |
| MACE-OFF | P212121 (19) | 8.197 | 12.590 | 19.432 | 90.00 | 90.00 | 90.00 | -154220.671 kJ/mol | 1.05% | Download CIF |
| UMA Best | P212121 (19) | 8.284 | 12.948 | 19.928 | 90.00 | 90.00 | 90.00 | -1422.358 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.973 | 13.059 | 19.848 | 90.00 | 90.00 | 90.00 | -1434.056 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.249 | 12.556 | 19.601 | 90.00 | 90.00 | 90.00 | -154220.587 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.376 | 12.768 | 19.915 | 90.00 | 90.00 | 90.00 | -1422.291 eV | 0.43% | 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.