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 (4) | 7.543 | 47.624 | 13.468 | 90.00 | 105.88 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.418 | 46.747 | 13.175 | 90.00 | 106.04 | 90.00 | -3129.397 eV | 0.96% | Download CIF |
| MACE-OFF | P21 (4) | 7.359 | 47.189 | 13.125 | 90.00 | 105.60 | 90.00 | -305717.344 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21 (4) | 7.488 | 47.615 | 13.380 | 90.00 | 105.80 | 90.00 | -3119.650 eV | 0.24% | Download CIF |
| GAFF+MACE | P21 (4) | 7.413 | 46.023 | 13.110 | 90.00 | 106.06 | 90.00 | -3130.038 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.333 | 46.635 | 13.133 | 90.00 | 105.82 | 90.00 | -305717.370 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21 (4) | 7.428 | 47.107 | 13.268 | 90.00 | 105.46 | 90.00 | -3119.573 eV | 0.72% | 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.