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) | 7.044 | 7.944 | 10.010 | 98.98 | 107.97 | 105.44 | - | - | Download CIF |
| MACE | P-1 (2) | 6.674 | 7.886 | 9.911 | 99.19 | 106.77 | 107.25 | -330.776 eV | 1.46% | Download CIF |
| MACE-OFF | P-1 (2) | 6.306 | 7.757 | 10.024 | 100.59 | 107.39 | 98.89 | -37310.527 kJ/mol | 2.97% | Download CIF |
| UMA Best | P-1 (2) | 7.003 | 7.951 | 10.034 | 98.71 | 107.60 | 105.79 | -329.727 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.742 | 7.830 | 9.856 | 97.67 | 106.85 | 108.90 | -330.775 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.992 | 7.549 | 9.968 | 97.66 | 108.70 | 107.70 | -37310.466 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.165 | 7.721 | 9.924 | 97.29 | 107.77 | 108.80 | -329.713 eV | 1.39% | 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.