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) | 8.230 | 9.777 | 11.005 | 65.72 | 75.70 | 71.62 | - | - | Download CIF |
| MACE | P-1 (2) | 8.035 | 9.758 | 10.753 | 65.75 | 77.01 | 72.40 | -532.225 eV | 1.01% | Download CIF |
| MACE-OFF | P-1 (2) | 7.957 | 9.465 | 10.788 | 67.25 | 75.96 | 71.54 | -56197.976 kJ/mol | 1.59% | Download CIF |
| UMA Best | P-1 (2) | 8.235 | 9.780 | 11.010 | 65.74 | 75.68 | 71.61 | -529.711 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.933 | 9.909 | 10.638 | 66.13 | 77.52 | 72.38 | -532.247 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.894 | 9.416 | 10.906 | 66.99 | 75.28 | 70.15 | -56197.970 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.148 | 9.694 | 11.035 | 65.96 | 75.51 | 70.22 | -529.714 eV | 0.52% | 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.