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 | P-1 (2) | 6.848 | 7.235 | 16.806 | 93.80 | 96.78 | 105.32 | - | - | Download CIF |
| MACE | P-1 (2) | 6.640 | 7.606 | 16.734 | 96.12 | 95.59 | 106.11 | -539.761 eV | 1.83% | Download CIF |
| MACE-OFF | P-1 (2) | 6.816 | 7.204 | 16.736 | 93.56 | 96.87 | 105.47 | -68355.798 kJ/mol | 0.26% | Download CIF |
| UMA Best | P-1 (2) | 6.855 | 7.238 | 16.823 | 93.77 | 96.80 | 105.28 | -538.825 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.491 | 7.723 | 16.681 | 97.12 | 95.96 | 104.18 | -539.782 eV | 2.61% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.682 | 7.253 | 16.474 | 92.38 | 97.73 | 105.07 | -68355.797 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.727 | 7.407 | 17.028 | 95.17 | 96.13 | 103.37 | -538.822 eV | 1.28% | 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.