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) | 8.123 | 9.362 | 19.009 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.963 | 8.645 | 18.094 | 90.00 | 90.00 | 90.00 | -912.036 eV | 2.41% | Download CIF |
| MACE-OFF | P212121 (19) | 7.887 | 9.061 | 18.005 | 90.00 | 90.00 | 90.00 | -113821.704 kJ/mol | 1.90% | Download CIF |
| UMA Best | P212121 (19) | 8.113 | 9.225 | 18.972 | 90.00 | 90.00 | 90.00 | -908.643 eV | 0.30% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.974 | 8.905 | 17.896 | 90.00 | 90.00 | 90.00 | -911.896 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.965 | 8.946 | 18.049 | 90.00 | 90.00 | 90.00 | -113821.551 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.067 | 9.320 | 18.271 | 90.00 | 90.00 | 90.00 | -908.545 eV | 0.84% | 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.