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) | 7.312 | 16.035 | 32.109 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.320 | 15.937 | 31.760 | 90.00 | 90.00 | 90.00 | -2533.301 eV | 0.30% | Download CIF |
| MACE-OFF | P212121 (19) | 7.230 | 15.729 | 31.475 | 90.00 | 90.00 | 90.00 | -234012.016 kJ/mol | 0.83% | Download CIF |
| UMA Best | P212121 (19) | 7.336 | 15.957 | 31.896 | 90.00 | 90.00 | 90.00 | -2525.400 eV | 0.25% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.162 | 16.107 | 31.931 | 90.00 | 90.00 | 90.00 | -2533.310 eV | 0.51% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.046 | 15.886 | 31.795 | 90.00 | 90.00 | 90.00 | -234012.030 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.150 | 16.100 | 32.072 | 90.00 | 90.00 | 90.00 | -2525.339 eV | 0.46% | 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.