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) | 10.951 | 11.315 | 15.954 | 86.35 | 87.47 | 89.34 | - | - | Download CIF |
| MACE | P-1 (2) | 10.958 | 10.960 | 15.888 | 96.44 | 92.49 | 90.51 | -1268.248 eV | 2.11% | Download CIF |
| MACE-OFF | P-1 (2) | 10.787 | 11.214 | 15.620 | 86.30 | 87.85 | 89.39 | -124827.050 kJ/mol | 0.79% | Download CIF |
| UMA Best | P-1 (2) | 10.955 | 11.317 | 15.958 | 86.36 | 87.47 | 89.34 | -1262.855 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.916 | 11.198 | 16.000 | 97.05 | 92.31 | 90.20 | -1268.009 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.695 | 11.290 | 15.902 | 85.19 | 88.04 | 89.58 | -124826.923 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.799 | 11.420 | 16.101 | 84.82 | 87.82 | 89.59 | -1262.670 eV | 0.74% | 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.