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) | 8.385 | 11.161 | 14.881 | 103.66 | 98.20 | 107.70 | - | - | Download CIF |
| MACE | P-1 (2) | 8.279 | 10.768 | 14.827 | 102.75 | 98.62 | 108.10 | -842.419 eV | 1.02% | Download CIF |
| MACE-OFF | P-1 (2) | 8.171 | 10.927 | 14.366 | 104.63 | 96.39 | 107.13 | -91429.201 kJ/mol | 1.66% | Download CIF |
| UMA Best | P-1 (2) | 8.291 | 11.117 | 14.734 | 103.92 | 97.63 | 107.58 | -838.358 eV | 0.51% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.174 | 10.692 | 15.060 | 102.96 | 98.52 | 107.71 | -842.426 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.068 | 10.845 | 14.512 | 105.00 | 96.67 | 106.41 | -91429.195 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.149 | 10.979 | 15.034 | 104.28 | 97.74 | 106.57 | -838.308 eV | 1.12% | 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.