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) | 6.756 | 11.231 | 11.732 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.975 | 10.992 | 11.341 | 90.00 | 90.00 | 90.00 | -605.284 eV | 1.45% | Download CIF |
| MACE-OFF | P212121 (19) | 6.578 | 10.885 | 11.712 | 90.00 | 90.00 | 90.00 | -72215.644 kJ/mol | 0.98% | Download CIF |
| UMA Best | P212121 (19) | 6.904 | 11.279 | 11.755 | 90.00 | 90.00 | 90.00 | -604.350 eV | 0.47% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.029 | 10.964 | 11.409 | 90.00 | 90.00 | 90.00 | -605.267 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.572 | 10.802 | 11.807 | 90.00 | 90.00 | 90.00 | -72215.640 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.952 | 11.183 | 11.915 | 90.00 | 90.00 | 90.00 | -604.339 eV | 0.81% | 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.