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) | 6.788 | 6.884 | 16.840 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.697 | 6.881 | 15.311 | 90.00 | 90.00 | 90.00 | -499.604 eV | 1.74% | Download CIF |
| MACE-OFF Best | P212121 (19) | 6.765 | 6.866 | 16.704 | 90.00 | 90.00 | 90.00 | -80048.772 kJ/mol | 0.23% | Download CIF |
| UMA | P212121 (19) | 6.826 | 6.915 | 16.911 | 90.00 | 90.00 | 90.00 | -498.332 eV | 0.24% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.108 | 6.256 | 18.777 | 90.00 | 90.00 | 90.00 | -499.490 eV | 5.11% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.643 | 6.784 | 17.039 | 90.00 | 90.00 | 90.00 | -80048.669 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.780 | 6.892 | 17.580 | 90.00 | 90.00 | 90.00 | -498.151 eV | 0.77% | 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.