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) | 9.022 | 9.444 | 30.948 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.852 | 9.298 | 30.558 | 90.00 | 90.00 | 90.00 | -1726.867 eV | 0.78% | Download CIF |
| MACE-OFF | P212121 (19) | 8.667 | 9.218 | 30.388 | 90.00 | 90.00 | 90.00 | -191453.794 kJ/mol | 1.36% | Download CIF |
| UMA Best | P212121 (19) | 8.891 | 9.405 | 30.998 | 90.00 | 90.00 | 90.00 | -1719.481 eV | 0.34% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.925 | 9.271 | 30.446 | 90.00 | 90.00 | 90.00 | -1726.768 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.803 | 9.173 | 30.443 | 90.00 | 90.00 | 90.00 | -191453.768 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.958 | 9.378 | 30.756 | 90.00 | 90.00 | 90.00 | -1719.462 eV | 0.34% | 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.