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 | Pc (7) | 4.785 | 7.017 | 21.720 | 90.00 | 92.13 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 4.728 | 6.854 | 21.800 | 90.00 | 92.07 | 90.00 | -509.096 eV | 0.65% | Download CIF |
| MACE-OFF | Pc (7) | 4.781 | 6.951 | 20.825 | 90.00 | 92.55 | 90.00 | -57007.361 kJ/mol | 0.89% | Download CIF |
| UMA Best | Pc (7) | 4.781 | 7.014 | 21.692 | 90.00 | 92.09 | 90.00 | -507.274 eV | 0.05% | Download CIF |
| GAFF+MACE | Pc (7) | 4.745 | 6.754 | 21.917 | 90.00 | 91.73 | 90.00 | -509.099 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 4.792 | 6.938 | 21.019 | 90.00 | 92.25 | 90.00 | -57007.348 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | Pc (7) | 4.826 | 6.991 | 21.381 | 90.00 | 91.69 | 90.00 | -507.265 eV | 0.51% | 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.