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) | 6.643 | 14.254 | 17.811 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.339 | 14.451 | 17.729 | 90.00 | 90.00 | 90.00 | -1120.894 eV | 1.07% | Download CIF |
| MACE-OFF | P212121 (19) | 6.562 | 13.937 | 17.681 | 90.00 | 90.00 | 90.00 | -136814.793 kJ/mol | 0.69% | Download CIF |
| UMA Best | P212121 (19) | 6.646 | 14.257 | 17.816 | 90.00 | 90.00 | 90.00 | -1115.247 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.112 | 14.468 | 18.195 | 90.00 | 90.00 | 90.00 | -1121.310 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.439 | 14.215 | 17.605 | 90.00 | 90.00 | 90.00 | -136814.547 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.524 | 14.905 | 17.719 | 90.00 | 90.00 | 90.00 | -1114.739 eV | 1.14% | 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.