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) | 7.224 | 7.786 | 13.671 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.455 | 7.585 | 13.433 | 90.00 | 90.00 | 90.00 | -500.433 eV | 1.25% | Download CIF |
| MACE-OFF | P212121 (19) | 7.182 | 7.762 | 13.630 | 90.00 | 90.00 | 90.00 | -74129.854 kJ/mol | 0.20% | Download CIF |
| UMA Best | P212121 (19) | 7.216 | 7.781 | 13.655 | 90.00 | 90.00 | 90.00 | -497.663 eV | 0.05% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.612 | 7.658 | 13.016 | 90.00 | 90.00 | 90.00 | -500.233 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.950 | 7.916 | 13.780 | 90.00 | 90.00 | 90.00 | -74129.795 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.122 | 7.816 | 13.792 | 90.00 | 90.00 | 90.00 | -497.620 eV | 0.45% | 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.