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) | 6.937 | 11.638 | 13.019 | 75.53 | 89.87 | 76.17 | - | - | Download CIF |
| MACE | P-1 (2) | 6.846 | 11.182 | 12.965 | 74.91 | 89.83 | 78.21 | -680.356 eV | 1.19% | Download CIF |
| MACE-OFF | P-1 (2) | 6.935 | 11.496 | 12.603 | 104.65 | 90.11 | 104.18 | -77981.324 kJ/mol | 6.05% | Download CIF |
| UMA Best | P-1 (2) | 6.943 | 11.652 | 13.030 | 75.57 | 89.91 | 76.16 | -677.272 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.878 | 11.198 | 12.908 | 74.61 | 89.85 | 78.43 | -680.347 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.934 | 11.936 | 12.506 | 73.69 | 88.21 | 73.25 | -77981.302 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.909 | 12.041 | 12.839 | 74.38 | 88.20 | 73.98 | -677.158 eV | 1.34% | 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.