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) | 6.018 | 12.572 | 12.922 | 90.00 | 104.02 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 6.228 | 11.172 | 13.154 | 90.00 | 104.42 | 90.00 | -605.732 eV | 2.77% | Download CIF |
| MACE-OFF | Pc (7) | 5.871 | 12.110 | 12.664 | 90.00 | 102.56 | 90.00 | -69676.691 kJ/mol | 1.49% | Download CIF |
| UMA Best | Pc (7) | 6.008 | 12.542 | 12.907 | 90.00 | 104.05 | 90.00 | -602.985 eV | 0.09% | Download CIF |
| GAFF+MACE | Pc (7) | 6.278 | 11.034 | 13.165 | 90.00 | 104.29 | 90.00 | -605.737 eV | 3.10% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 5.739 | 12.507 | 12.474 | 90.00 | 102.19 | 90.00 | -69676.659 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | Pc (7) | 5.839 | 12.764 | 12.635 | 90.00 | 103.21 | 90.00 | -602.965 eV | 1.19% | 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.