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 | Pbca (61) | 11.187 | 29.565 | 12.890 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.785 | 28.133 | 12.166 | 90.00 | 90.00 | 90.00 | -2858.182 eV | 2.34% | Download CIF |
| MACE-OFF | Pbca (61) | 10.798 | 29.047 | 12.384 | 90.00 | 90.00 | 90.00 | -355413.760 kJ/mol | 1.53% | Download CIF |
| UMA Best | Pbca (61) | 11.138 | 29.366 | 12.684 | 90.00 | 90.00 | 90.00 | -2828.589 eV | 0.45% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.707 | 28.264 | 12.077 | 90.00 | 90.00 | 90.00 | -2858.118 eV | 2.50% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.713 | 28.915 | 12.588 | 90.00 | 90.00 | 90.00 | -355413.349 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.813 | 29.702 | 12.753 | 90.00 | 90.00 | 90.00 | -2828.424 eV | 0.81% | 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.