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) | 8.002 | 8.005 | 63.852 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.854 | 7.880 | 62.627 | 90.00 | 90.00 | 90.00 | -2773.036 eV | 0.89% | Download CIF |
| MACE-OFF | P212121 (19) | 7.899 | 7.902 | 62.933 | 90.00 | 90.00 | 90.00 | -280337.824 kJ/mol | 0.67% | Download CIF |
| UMA Best | P212121 (19) | 8.002 | 8.005 | 63.857 | 90.00 | 90.00 | 90.00 | -2758.777 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.837 | 7.843 | 62.126 | 90.00 | 90.00 | 90.00 | -2774.199 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.913 | 7.940 | 62.437 | 90.00 | 90.00 | 90.00 | -280337.484 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.024 | 8.042 | 63.034 | 90.00 | 90.00 | 90.00 | -2758.279 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.