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) | 7.832 | 8.466 | 11.352 | 106.09 | 105.86 | 96.06 | - | - | Download CIF |
| MACE | P-1 (2) | 7.505 | 8.246 | 11.107 | 105.59 | 99.31 | 100.20 | -434.162 eV | 2.52% | Download CIF |
| MACE-OFF | P-1 (2) | 7.567 | 8.095 | 11.112 | 70.48 | 70.18 | 86.75 | -64350.904 kJ/mol | 9.11% | Download CIF |
| UMA Best | P-1 (2) | 7.823 | 8.471 | 11.347 | 106.13 | 105.82 | 96.13 | -432.020 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.687 | 8.161 | 11.083 | 106.88 | 95.30 | 100.59 | -434.264 eV | 2.77% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.494 | 8.358 | 11.228 | 105.20 | 103.16 | 100.50 | -64673.623 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.625 | 8.517 | 11.396 | 105.87 | 104.41 | 98.54 | -431.959 eV | 0.99% | 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.