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) | 9.752 | 13.271 | 15.420 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.325 | 13.256 | 15.174 | 90.00 | 90.00 | 90.00 | -1318.930 eV | 1.01% | Download CIF |
| MACE-OFF | P212121 (19) | 9.567 | 13.027 | 15.040 | 90.00 | 90.00 | 90.00 | -141631.612 kJ/mol | 1.03% | Download CIF |
| UMA Best | P212121 (19) | 9.678 | 13.273 | 15.272 | 90.00 | 90.00 | 90.00 | -1314.797 eV | 0.29% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.388 | 13.226 | 15.095 | 90.00 | 90.00 | 90.00 | -1318.933 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.749 | 12.898 | 14.700 | 90.00 | 90.00 | 90.00 | -141631.607 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.030 | 13.054 | 14.870 | 90.00 | 90.00 | 90.00 | -1314.693 eV | 1.34% | 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.