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) | 6.206 | 14.106 | 15.550 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.993 | 13.593 | 15.271 | 90.00 | 90.00 | 90.00 | -918.011 eV | 1.48% | Download CIF |
| MACE-OFF | P212121 (19) | 5.976 | 13.447 | 15.637 | 90.00 | 90.00 | 90.00 | -95789.948 kJ/mol | 1.49% | Download CIF |
| UMA Best | P212121 (19) | 6.148 | 13.993 | 15.600 | 90.00 | 90.00 | 90.00 | -913.543 eV | 0.34% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.998 | 13.439 | 15.305 | 90.00 | 90.00 | 90.00 | -918.014 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.095 | 13.416 | 15.467 | 90.00 | 90.00 | 90.00 | -95789.892 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.215 | 13.754 | 15.407 | 90.00 | 90.00 | 90.00 | -913.436 eV | 0.59% | 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.