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) | 7.242 | 12.047 | 14.397 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.385 | 11.679 | 14.127 | 90.00 | 90.00 | 90.00 | -852.351 eV | 1.15% | Download CIF |
| MACE-OFF | P212121 (19) | 7.117 | 11.813 | 14.016 | 90.00 | 90.00 | 90.00 | -85589.602 kJ/mol | 1.05% | Download CIF |
| UMA Best | P212121 (19) | 7.267 | 12.019 | 14.368 | 90.00 | 90.00 | 90.00 | -847.829 eV | 0.13% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.396 | 11.613 | 14.126 | 90.00 | 90.00 | 90.00 | -852.341 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.110 | 11.779 | 14.062 | 90.00 | 90.00 | 90.00 | -85589.605 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.301 | 11.963 | 14.452 | 90.00 | 90.00 | 90.00 | -847.820 eV | 0.32% | 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.