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) | 6.748 | 14.719 | 24.071 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.722 | 14.301 | 23.540 | 90.00 | 90.00 | 90.00 | -1556.096 eV | 0.91% | Download CIF |
| MACE-OFF | P212121 (19) | 6.523 | 14.384 | 23.488 | 90.00 | 90.00 | 90.00 | -158629.804 kJ/mol | 1.34% | Download CIF |
| UMA Best | P212121 (19) | 6.662 | 14.617 | 24.015 | 90.00 | 90.00 | 90.00 | -1550.546 eV | 0.37% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.991 | 13.513 | 23.001 | 90.00 | 90.00 | 90.00 | -1556.533 eV | 2.71% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.567 | 13.889 | 23.638 | 90.00 | 90.00 | 90.00 | -158629.814 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.705 | 13.989 | 24.041 | 90.00 | 90.00 | 90.00 | -1550.523 eV | 0.95% | 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.