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) | 7.930 | 9.812 | 17.277 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.644 | 9.570 | 17.421 | 90.00 | 90.00 | 90.00 | -924.505 eV | 1.15% | Download CIF |
| MACE-OFF | P212121 (19) | 7.695 | 9.629 | 17.200 | 90.00 | 90.00 | 90.00 | -106146.931 kJ/mol | 0.88% | Download CIF |
| UMA Best | P212121 (19) | 7.930 | 9.814 | 17.284 | 90.00 | 90.00 | 90.00 | -919.099 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.631 | 9.582 | 17.403 | 90.00 | 90.00 | 90.00 | -924.440 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.624 | 9.826 | 17.023 | 90.00 | 90.00 | 90.00 | -106146.905 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.836 | 10.030 | 17.098 | 90.00 | 90.00 | 90.00 | -918.977 eV | 0.74% | 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.