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 | P-1 (2) | 11.916 | 13.591 | 13.764 | 104.46 | 93.27 | 106.58 | - | - | Download CIF |
| MACE | P-1 (2) | 11.730 | 13.430 | 13.867 | 104.60 | 93.65 | 105.77 | -1303.142 eV | 0.70% | Download CIF |
| MACE-OFF | P-1 (2) | 11.695 | 13.362 | 13.615 | 104.98 | 91.66 | 105.29 | -149503.956 kJ/mol | 1.09% | Download CIF |
| UMA Best | P-1 (2) | 11.920 | 13.596 | 13.770 | 104.48 | 93.26 | 106.57 | -1298.701 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.614 | 13.563 | 13.929 | 103.97 | 95.69 | 105.58 | -1303.268 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.627 | 13.435 | 13.698 | 105.71 | 91.50 | 104.54 | -149503.905 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.813 | 13.597 | 13.886 | 105.52 | 93.12 | 104.95 | -1298.626 eV | 0.56% | 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.