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) | 7.153 | 7.356 | 11.051 | 76.17 | 85.57 | 72.03 | - | - | Download CIF |
| MACE | P-1 (2) | 7.189 | 7.272 | 11.059 | 85.66 | 77.58 | 71.24 | -362.572 eV | 1.98% | Download CIF |
| MACE-OFF | P-1 (2) | 7.096 | 7.252 | 10.939 | 76.60 | 85.26 | 71.89 | -46441.868 kJ/mol | 0.62% | Download CIF |
| UMA Best | P-1 (2) | 7.154 | 7.359 | 11.056 | 76.17 | 85.55 | 72.05 | -361.738 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.563 | 7.563 | 10.657 | 83.10 | 78.76 | 65.01 | -362.511 eV | 3.94% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.310 | 7.627 | 10.705 | 79.61 | 83.75 | 63.30 | -46441.844 kJ/mol | 2.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.537 | 7.754 | 10.885 | 80.01 | 85.87 | 64.82 | -361.700 eV | 3.09% | 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.