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) | 3.907 | 12.957 | 18.507 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 3.911 | 12.854 | 18.377 | 90.00 | 90.00 | 90.00 | -641.254 eV | 0.26% | Download CIF |
| MACE-OFF | P212121 (19) | 3.879 | 12.752 | 18.331 | 90.00 | 90.00 | 90.00 | -76366.124 kJ/mol | 0.54% | Download CIF |
| UMA Best | P212121 (19) | 3.909 | 12.964 | 18.520 | 90.00 | 90.00 | 90.00 | -639.489 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.041 | 13.165 | 17.239 | 90.00 | 90.00 | 90.00 | -641.170 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.204 | 13.092 | 16.451 | 90.00 | 90.00 | 90.00 | -76366.035 kJ/mol | 3.29% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.356 | 13.156 | 16.533 | 90.00 | 90.00 | 90.00 | -639.253 eV | 3.95% | 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.