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) | 5.886 | 14.229 | 16.847 | 75.36 | 87.69 | 82.11 | - | - | Download CIF |
| MACE | P-1 (2) | 5.751 | 14.237 | 16.708 | 76.81 | 89.25 | 84.14 | -905.102 eV | 1.00% | Download CIF |
| MACE-OFF | P-1 (2) | 5.825 | 13.765 | 16.478 | 77.83 | 85.28 | 80.10 | -116405.074 kJ/mol | 1.72% | Download CIF |
| UMA Best | P-1 (2) | 5.889 | 14.233 | 16.865 | 75.35 | 87.65 | 82.08 | -901.723 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.752 | 14.314 | 16.448 | 78.72 | 89.04 | 84.78 | -905.120 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.952 | 13.608 | 16.263 | 79.09 | 84.75 | 80.81 | -116405.069 kJ/mol | 2.23% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.899 | 14.170 | 16.617 | 77.02 | 85.66 | 82.06 | -901.739 eV | 0.68% | 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.