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) | 8.027 | 13.333 | 13.674 | 105.97 | 106.05 | 107.14 | - | - | Download CIF |
| MACE | P-1 (2) | 7.834 | 13.149 | 13.850 | 107.68 | 105.13 | 106.63 | -832.186 eV | 1.14% | Download CIF |
| MACE-OFF | P-1 (2) | 7.894 | 13.223 | 13.479 | 105.98 | 105.35 | 107.06 | -111674.346 kJ/mol | 0.73% | Download CIF |
| UMA Best | P-1 (2) | 8.053 | 13.381 | 13.758 | 106.02 | 106.01 | 107.12 | -830.269 eV | 0.23% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.838 | 12.910 | 13.999 | 107.18 | 105.57 | 107.22 | -832.207 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.963 | 13.107 | 13.537 | 105.63 | 105.61 | 107.55 | -111674.313 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.097 | 13.194 | 13.929 | 105.61 | 106.27 | 107.60 | -830.213 eV | 0.73% | 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.