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) | 5.813 | 9.702 | 25.968 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.661 | 9.930 | 24.892 | 90.00 | 90.00 | 90.00 | -948.911 eV | 1.52% | Download CIF |
| MACE-OFF | P212121 (19) | 5.634 | 9.330 | 25.862 | 90.00 | 90.00 | 90.00 | -136351.523 kJ/mol | 1.22% | Download CIF |
| UMA Best | P212121 (19) | 5.814 | 9.702 | 25.978 | 90.00 | 90.00 | 90.00 | -944.378 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.627 | 9.997 | 24.871 | 90.00 | 90.00 | 90.00 | -948.933 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.502 | 9.447 | 26.038 | 90.00 | 90.00 | 90.00 | -136351.423 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.649 | 9.819 | 26.186 | 90.00 | 90.00 | 90.00 | -944.274 eV | 0.81% | 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.