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) | 7.232 | 7.283 | 7.810 | 108.41 | 98.47 | 91.59 | - | - | Download CIF |
| MACE | P-1 (2) | 7.258 | 7.446 | 7.906 | 65.97 | 88.95 | 85.80 | -241.048 eV | 5.98% | Download CIF |
| MACE-OFF | P-1 (2) | 7.174 | 7.243 | 7.290 | 97.29 | 108.45 | 91.54 | -39988.906 kJ/mol | 3.29% | Download CIF |
| UMA Best | P-1 (2) | 7.347 | 7.370 | 7.975 | 108.71 | 98.44 | 91.98 | -238.714 eV | 0.88% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.214 | 7.673 | 8.218 | 110.81 | 111.17 | 99.77 | -240.753 eV | 3.96% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.349 | 7.837 | 7.913 | 114.33 | 110.53 | 94.59 | -39988.066 kJ/mol | 3.70% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.580 | 7.995 | 8.356 | 109.89 | 115.87 | 96.44 | -238.053 eV | 5.79% | 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.