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 | Pbca (61) | 7.215 | 12.496 | 28.951 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.209 | 12.629 | 28.056 | 90.00 | 90.00 | 90.00 | -1734.470 eV | 0.71% | Download CIF |
| MACE-OFF | Pbca (61) | 7.060 | 12.259 | 28.538 | 90.00 | 90.00 | 90.00 | -203672.145 kJ/mol | 0.91% | Download CIF |
| UMA Best | Pbca (61) | 7.217 | 12.499 | 28.963 | 90.00 | 90.00 | 90.00 | -1721.889 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.077 | 12.795 | 28.534 | 90.00 | 90.00 | 90.00 | -1733.963 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.986 | 12.376 | 28.383 | 90.00 | 90.00 | 90.00 | -203672.090 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.157 | 13.019 | 29.007 | 90.00 | 90.00 | 90.00 | -1721.658 eV | 0.86% | 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.