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) | 11.225 | 13.397 | 20.079 | 72.73 | 74.47 | 86.38 | - | - | Download CIF |
| MACE | P-1 (2) | 11.132 | 13.242 | 19.738 | 104.04 | 104.74 | 94.07 | -1835.691 eV | 7.03% | Download CIF |
| MACE-OFF | P-1 (2) | 11.168 | 13.284 | 19.567 | 72.80 | 74.59 | 86.41 | -199608.344 kJ/mol | 0.67% | Download CIF |
| UMA Best | P-1 (2) | 11.227 | 13.401 | 20.083 | 72.72 | 74.48 | 86.38 | -1829.314 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.041 | 13.245 | 19.826 | 104.07 | 104.31 | 94.61 | -1835.738 eV | 7.10% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.067 | 13.294 | 19.787 | 72.71 | 74.94 | 85.69 | -199608.272 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.122 | 13.424 | 20.258 | 72.58 | 74.61 | 85.76 | -1829.231 eV | 0.42% | 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.