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) | 7.513 | 7.813 | 16.131 | 77.54 | 89.55 | 65.60 | - | - | Download CIF |
| MACE | P-1 (2) | 7.636 | 7.717 | 15.973 | 102.39 | 90.32 | 114.89 | -574.861 eV | 7.58% | Download CIF |
| MACE-OFF | P-1 (2) | 7.373 | 7.780 | 15.669 | 101.44 | 91.01 | 112.41 | -68470.078 kJ/mol | 7.54% | Download CIF |
| UMA Best | P-1 (2) | 7.514 | 7.815 | 16.136 | 77.54 | 89.57 | 65.61 | -571.698 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.744 | 7.819 | 15.584 | 78.25 | 88.80 | 63.66 | -574.830 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.552 | 7.975 | 14.968 | 98.99 | 91.55 | 114.76 | -68470.071 kJ/mol | 8.36% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.736 | 8.013 | 15.200 | 98.96 | 91.74 | 115.50 | -571.591 eV | 8.69% | 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.