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) | 6.593 | 7.712 | 11.559 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.716 | 7.839 | 11.135 | 90.00 | 90.00 | 90.00 | -376.823 eV | 1.20% | Download CIF |
| MACE-OFF | P212121 (19) | 6.524 | 7.772 | 11.433 | 90.00 | 90.00 | 90.00 | -67443.604 kJ/mol | 0.49% | Download CIF |
| UMA Best | P212121 (19) | 6.531 | 7.634 | 11.560 | 90.00 | 90.00 | 90.00 | -377.580 eV | 0.33% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.804 | 7.891 | 10.964 | 90.00 | 90.00 | 90.00 | -376.832 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.559 | 7.803 | 11.330 | 90.00 | 90.00 | 90.00 | -67443.603 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.631 | 7.615 | 11.413 | 90.00 | 90.00 | 90.00 | -377.537 eV | 0.51% | 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.