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) | 8.350 | 9.258 | 10.932 | 69.58 | 79.79 | 65.48 | - | - | Download CIF |
| MACE | P-1 (2) | 7.993 | 8.931 | 10.899 | 65.88 | 82.63 | 64.40 | -465.140 eV | 2.06% | Download CIF |
| MACE-OFF | P-1 (2) | 8.245 | 8.859 | 10.827 | 70.00 | 79.74 | 63.99 | -58044.745 kJ/mol | 1.27% | Download CIF |
| UMA Best | P-1 (2) | 8.359 | 9.261 | 10.941 | 69.60 | 79.80 | 65.45 | -464.086 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.858 | 8.595 | 10.785 | 66.97 | 79.71 | 66.59 | -465.183 eV | 2.75% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.219 | 8.655 | 10.883 | 70.83 | 80.44 | 64.84 | -58044.738 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.278 | 8.900 | 10.937 | 70.95 | 80.56 | 65.42 | -464.088 eV | 1.00% | 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.