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) | 7.052 | 11.301 | 12.785 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.883 | 10.902 | 11.950 | 90.00 | 90.00 | 90.00 | -672.202 eV | 2.08% | Download CIF |
| MACE-OFF | P212121 (19) | 6.949 | 10.618 | 12.648 | 90.00 | 90.00 | 90.00 | -64838.026 kJ/mol | 1.43% | Download CIF |
| UMA Best | P212121 (19) | 7.057 | 11.287 | 12.784 | 90.00 | 90.00 | 90.00 | -669.425 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.080 | 10.825 | 11.867 | 90.00 | 90.00 | 90.00 | -672.084 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.008 | 10.799 | 12.645 | 90.00 | 90.00 | 90.00 | -64837.947 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.037 | 11.221 | 12.731 | 90.00 | 90.00 | 90.00 | -669.428 eV | 0.22% | 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.