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) | 6.185 | 11.029 | 21.703 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.961 | 10.789 | 21.134 | 90.00 | 90.00 | 90.00 | -937.267 eV | 1.40% | Download CIF |
| MACE-OFF | P212121 (19) | 5.957 | 10.697 | 21.677 | 90.00 | 90.00 | 90.00 | -124120.028 kJ/mol | 1.14% | Download CIF |
| UMA Best | P212121 (19) | 6.187 | 11.032 | 21.712 | 90.00 | 90.00 | 90.00 | -932.095 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.908 | 10.871 | 21.170 | 90.00 | 90.00 | 90.00 | -937.235 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.739 | 10.927 | 22.069 | 90.00 | 90.00 | 90.00 | -124119.930 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.934 | 11.128 | 22.038 | 90.00 | 90.00 | 90.00 | -932.059 eV | 1.08% | 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.