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) | 6.372 | 10.699 | 16.242 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.027 | 10.384 | 15.158 | 90.00 | 90.00 | 90.00 | -765.088 eV | 2.51% | Download CIF |
| MACE-OFF | P212121 (19) | 6.209 | 10.449 | 15.828 | 90.00 | 90.00 | 90.00 | -83228.085 kJ/mol | 1.24% | Download CIF |
| UMA Best | P212121 (19) | 6.332 | 10.602 | 16.121 | 90.00 | 90.00 | 90.00 | -759.937 eV | 0.38% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.962 | 10.350 | 15.098 | 90.00 | 90.00 | 90.00 | -764.694 eV | 2.79% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.157 | 10.375 | 15.848 | 90.00 | 90.00 | 90.00 | -83228.136 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.324 | 10.553 | 16.120 | 90.00 | 90.00 | 90.00 | -759.917 eV | 0.48% | 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.