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 | P21 (4) | 15.620 | 6.828 | 16.628 | 90.00 | 110.98 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 15.370 | 6.775 | 16.395 | 90.00 | 110.44 | 90.00 | -1102.817 eV | 0.68% | Download CIF |
| MACE-OFF | P21 (4) | 15.531 | 6.749 | 16.560 | 90.00 | 111.62 | 90.00 | -97777.610 kJ/mol | 0.42% | Download CIF |
| UMA Best | P21 (4) | 15.627 | 6.830 | 16.637 | 90.00 | 110.99 | 90.00 | -1099.632 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 15.606 | 6.746 | 16.733 | 90.00 | 113.00 | 90.00 | -1102.613 eV | 0.51% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 15.682 | 6.719 | 16.847 | 90.00 | 113.62 | 90.00 | -97777.533 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21 (4) | 15.720 | 6.705 | 16.860 | 90.00 | 112.93 | 90.00 | -1099.507 eV | 0.82% | 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.