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) | 5.846 | 8.842 | 26.927 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.525 | 8.714 | 26.744 | 90.00 | 90.00 | 90.00 | -925.314 eV | 1.27% | Download CIF |
| MACE-OFF | P212121 (19) | 5.649 | 8.788 | 25.952 | 90.00 | 90.00 | 90.00 | -107462.336 kJ/mol | 1.27% | Download CIF |
| UMA Best | P212121 (19) | 5.849 | 8.846 | 26.935 | 90.00 | 90.00 | 90.00 | -925.662 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.595 | 8.787 | 26.728 | 90.00 | 90.00 | 90.00 | -925.191 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.633 | 8.822 | 25.896 | 90.00 | 90.00 | 90.00 | -107462.291 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.714 | 8.917 | 26.590 | 90.00 | 90.00 | 90.00 | -925.526 eV | 0.73% | 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.