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 | P212121 (19) | 6.881 | 14.269 | 17.569 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.211 | 14.183 | 17.564 | 90.00 | 90.00 | 90.00 | -1175.109 eV | 1.73% | Download CIF |
| MACE-OFF | P212121 (19) | 6.817 | 14.191 | 17.137 | 90.00 | 90.00 | 90.00 | -134959.950 kJ/mol | 0.66% | Download CIF |
| UMA Best | P212121 (19) | 6.869 | 14.329 | 17.428 | 90.00 | 90.00 | 90.00 | -1170.545 eV | 0.23% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.463 | 14.259 | 16.888 | 90.00 | 90.00 | 90.00 | -1174.474 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.884 | 14.143 | 16.845 | 90.00 | 90.00 | 90.00 | -134959.931 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.987 | 14.291 | 17.212 | 90.00 | 90.00 | 90.00 | -1170.327 eV | 0.62% | 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.