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) | 4.907 | 9.265 | 37.081 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.919 | 9.213 | 36.400 | 90.00 | 90.00 | 90.00 | -1139.723 eV | 0.44% | Download CIF |
| MACE-OFF | P212121 (19) | 4.896 | 8.996 | 36.845 | 90.00 | 90.00 | 90.00 | -134686.367 kJ/mol | 0.62% | Download CIF |
| UMA Best | P212121 (19) | 4.857 | 9.195 | 37.081 | 90.00 | 90.00 | 90.00 | -1136.000 eV | 0.29% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.886 | 9.230 | 36.182 | 90.00 | 90.00 | 90.00 | -1139.783 eV | 0.54% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.789 | 8.987 | 36.508 | 90.00 | 90.00 | 90.00 | -134686.494 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.806 | 9.242 | 37.084 | 90.00 | 90.00 | 90.00 | -1135.927 eV | 0.39% | 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.