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) | 9.291 | 14.501 | 20.318 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.184 | 14.054 | 20.002 | 90.00 | 90.00 | 90.00 | -1682.698 eV | 0.96% | Download CIF |
| MACE-OFF | P212121 (19) | 9.247 | 13.976 | 19.989 | 90.00 | 90.00 | 90.00 | -224852.136 kJ/mol | 0.95% | Download CIF |
| UMA Best | P212121 (19) | 9.288 | 14.485 | 20.313 | 90.00 | 90.00 | 90.00 | -1676.438 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.524 | 13.790 | 20.421 | 90.00 | 90.00 | 90.00 | -1683.320 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.926 | 13.971 | 20.701 | 90.00 | 90.00 | 90.00 | -224851.740 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.985 | 14.081 | 20.876 | 90.00 | 90.00 | 90.00 | -1675.887 eV | 1.49% | 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.