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) | 7.786 | 10.480 | 16.749 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.796 | 10.513 | 16.672 | 90.00 | 90.00 | 90.00 | -940.242 eV | 0.15% | Download CIF |
| MACE-OFF | P212121 (19) | 7.739 | 10.416 | 16.606 | 90.00 | 90.00 | 90.00 | -99789.051 kJ/mol | 0.34% | Download CIF |
| UMA Best | P212121 (19) | 7.791 | 10.485 | 16.746 | 90.00 | 90.00 | 90.00 | -937.611 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.968 | 10.346 | 16.514 | 90.00 | 90.00 | 90.00 | -940.280 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.036 | 9.962 | 16.362 | 90.00 | 90.00 | 90.00 | -99789.034 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.216 | 10.161 | 16.480 | 90.00 | 90.00 | 90.00 | -937.391 eV | 1.70% | 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.