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) | 8.983 | 14.828 | 16.539 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.776 | 14.683 | 16.233 | 90.00 | 90.00 | 90.00 | -1460.850 eV | 0.86% | Download CIF |
| MACE-OFF | P212121 (19) | 8.737 | 14.635 | 16.284 | 90.00 | 90.00 | 90.00 | -166473.135 kJ/mol | 0.93% | Download CIF |
| UMA Best | P212121 (19) | 8.985 | 14.831 | 16.545 | 90.00 | 90.00 | 90.00 | -1454.839 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.715 | 14.749 | 16.093 | 90.00 | 90.00 | 90.00 | -1460.869 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.996 | 14.587 | 15.942 | 90.00 | 90.00 | 90.00 | -166472.983 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.117 | 14.849 | 16.204 | 90.00 | 90.00 | 90.00 | -1454.615 eV | 0.61% | 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.