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) | 11.138 | 11.547 | 19.278 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.890 | 11.173 | 18.514 | 90.00 | 90.00 | 90.00 | -1552.956 eV | 1.57% | Download CIF |
| MACE-OFF | P212121 (19) | 11.011 | 11.138 | 18.782 | 90.00 | 90.00 | 90.00 | -193352.980 kJ/mol | 1.21% | Download CIF |
| UMA Best | P212121 (19) | 11.005 | 11.331 | 19.135 | 90.00 | 90.00 | 90.00 | -1548.073 eV | 0.63% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.643 | 10.888 | 18.584 | 90.00 | 90.00 | 90.00 | -1553.150 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.868 | 11.084 | 18.867 | 90.00 | 90.00 | 90.00 | -193353.115 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.979 | 11.185 | 19.134 | 90.00 | 90.00 | 90.00 | -1548.069 eV | 0.88% | 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.