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 | P21/c (14) | 8.553 | 9.882 | 11.211 | 90.00 | 121.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.759 | 9.943 | 10.917 | 90.00 | 119.66 | 90.00 | -537.704 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 8.575 | 9.688 | 11.163 | 90.00 | 121.96 | 90.00 | -92734.998 kJ/mol | 0.45% | Download CIF |
| UMA Best | P21/c (14) | 8.550 | 10.016 | 11.314 | 90.00 | 121.60 | 90.00 | -535.236 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.758 | 9.965 | 10.786 | 90.00 | 118.09 | 90.00 | -537.712 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.535 | 8.972 | 11.314 | 90.00 | 120.70 | 90.00 | -92735.130 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.462 | 10.011 | 11.124 | 90.00 | 118.99 | 90.00 | -535.200 eV | 0.79% | 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.