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) | 10.857 | 10.879 | 15.792 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.306 | 10.975 | 14.905 | 90.00 | 90.00 | 90.00 | -1260.599 eV | 1.93% | Download CIF |
| MACE-OFF | P212121 (19) | 10.783 | 11.049 | 16.148 | 90.00 | 90.00 | 90.00 | -208350.555 kJ/mol | 0.75% | Download CIF |
| UMA Best | P212121 (19) | 10.935 | 11.003 | 16.015 | 90.00 | 90.00 | 90.00 | -1248.716 eV | 0.55% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.316 | 11.110 | 14.858 | 90.00 | 90.00 | 90.00 | -1260.531 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.514 | 11.434 | 15.609 | 90.00 | 90.00 | 90.00 | -208350.192 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.804 | 11.077 | 16.073 | 90.00 | 90.00 | 90.00 | -1248.479 eV | 0.68% | 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.