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) | 5.980 | 8.042 | 33.922 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.057 | 7.766 | 32.630 | 90.00 | 90.00 | 90.00 | -1112.425 eV | 1.42% | Download CIF |
| MACE-OFF | P212121 (19) | 5.797 | 7.856 | 33.395 | 90.00 | 90.00 | 90.00 | -92364.911 kJ/mol | 1.15% | Download CIF |
| UMA Best | P212121 (19) | 5.977 | 8.042 | 33.910 | 90.00 | 90.00 | 90.00 | -1111.039 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.995 | 7.811 | 33.616 | 90.00 | 90.00 | 90.00 | -1112.091 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.868 | 7.886 | 33.488 | 90.00 | 90.00 | 90.00 | -92364.808 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.933 | 8.064 | 33.778 | 90.00 | 90.00 | 90.00 | -1110.947 eV | 0.25% | 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.