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 | P212121 (19) | 9.018 | 11.997 | 21.738 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.778 | 11.057 | 22.662 | 90.00 | 90.00 | 90.00 | -1520.268 eV | 2.46% | Download CIF |
| MACE-OFF | P212121 (19) | 8.793 | 11.782 | 21.411 | 90.00 | 90.00 | 90.00 | -162125.275 kJ/mol | 0.96% | Download CIF |
| UMA Best | P212121 (19) | 9.019 | 12.000 | 21.747 | 90.00 | 90.00 | 90.00 | -1516.144 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.836 | 11.466 | 21.886 | 90.00 | 90.00 | 90.00 | -1519.442 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.841 | 11.871 | 21.506 | 90.00 | 90.00 | 90.00 | -162124.847 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.862 | 11.855 | 22.187 | 90.00 | 90.00 | 90.00 | -1515.541 eV | 0.83% | 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.