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 | P6 (168) | 18.849 | 18.849 | 4.109 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P6 (168) | 18.069 | 18.069 | 4.530 | 90.00 | 90.00 | 120.00 | -658.813 eV | 3.09% | Download CIF |
| MACE-OFF | P6 (168) | 19.006 | 19.006 | 3.996 | 90.00 | 90.00 | 120.00 | -83518.678 kJ/mol | 0.74% | Download CIF |
| UMA Best | P6 (168) | 18.668 | 18.668 | 4.149 | 90.00 | 90.00 | 120.00 | -656.145 eV | 0.48% | Download CIF |
| GAFF+MACE | P6 (168) | 19.835 | 19.835 | 3.920 | 90.00 | 90.00 | 120.00 | -658.257 eV | 2.51% | Download CIF |
| GAFF+MACE-OFF | P6 (168) | 19.506 | 19.506 | 3.874 | 90.00 | 90.00 | 120.00 | -83518.432 kJ/mol | 2.12% | Download CIF |
| GAFF+UMA | P6 (168) | 19.547 | 19.547 | 3.977 | 90.00 | 90.00 | 120.00 | -655.586 eV | 1.77% | 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.