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) | 6.903 | 12.849 | 22.305 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.729 | 12.908 | 21.873 | 90.00 | 90.00 | 90.00 | -1331.904 eV | 0.82% | Download CIF |
| MACE-OFF | P212121 (19) | 6.872 | 12.417 | 21.948 | 90.00 | 90.00 | 90.00 | -165939.479 kJ/mol | 0.90% | Download CIF |
| UMA Best | P212121 (19) | 6.905 | 12.850 | 22.314 | 90.00 | 90.00 | 90.00 | -1325.461 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.745 | 12.812 | 22.002 | 90.00 | 90.00 | 90.00 | -1331.933 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.839 | 12.390 | 22.111 | 90.00 | 90.00 | 90.00 | -165939.474 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.931 | 12.680 | 22.384 | 90.00 | 90.00 | 90.00 | -1325.432 eV | 0.35% | 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.