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) | 7.300 | 8.056 | 11.831 | 78.29 | 85.10 | 67.54 | - | - | Download CIF |
| MACE | P-1 (2) | 7.276 | 7.967 | 11.766 | 77.10 | 84.25 | 66.03 | -407.149 eV | 0.66% | Download CIF |
| MACE-OFF | P-1 (2) | 7.234 | 8.055 | 11.724 | 78.51 | 84.94 | 67.02 | -51724.140 kJ/mol | 0.39% | Download CIF |
| UMA Best | P-1 (2) | 7.231 | 8.006 | 11.824 | 78.62 | 85.45 | 67.55 | -404.940 eV | 0.33% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.328 | 8.000 | 11.754 | 76.39 | 83.66 | 65.35 | -407.144 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.231 | 8.137 | 11.580 | 79.17 | 86.41 | 66.25 | -51724.141 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.203 | 8.154 | 11.656 | 79.39 | 86.89 | 67.44 | -404.877 eV | 0.95% | 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.