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) | 7.407 | 11.909 | 16.407 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.269 | 11.875 | 16.047 | 90.00 | 90.00 | 90.00 | -1035.222 eV | 0.72% | Download CIF |
| MACE-OFF | P212121 (19) | 7.306 | 11.668 | 16.194 | 90.00 | 90.00 | 90.00 | -118427.113 kJ/mol | 0.78% | Download CIF |
| UMA Best | P212121 (19) | 7.395 | 11.876 | 16.372 | 90.00 | 90.00 | 90.00 | -1030.543 eV | 0.11% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.176 | 11.914 | 16.126 | 90.00 | 90.00 | 90.00 | -1035.261 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.257 | 11.695 | 16.301 | 90.00 | 90.00 | 90.00 | -118427.116 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.314 | 11.869 | 16.437 | 90.00 | 90.00 | 90.00 | -1030.534 eV | 0.29% | 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.