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) | 8.388 | 12.575 | 13.119 | 90.00 | 106.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.196 | 12.761 | 12.812 | 90.00 | 106.91 | 90.00 | -892.574 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 8.418 | 12.301 | 12.982 | 90.00 | 106.81 | 90.00 | -99677.136 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21/c (14) | 8.346 | 12.785 | 13.035 | 90.00 | 108.13 | 90.00 | -888.000 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.432 | 12.545 | 12.740 | 90.00 | 105.33 | 90.00 | -892.583 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.531 | 11.851 | 13.055 | 90.00 | 105.89 | 90.00 | -99676.761 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.558 | 12.199 | 13.143 | 90.00 | 106.48 | 90.00 | -887.455 eV | 0.88% | 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.