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/c (14) | 13.130 | 12.870 | 7.800 | 90.00 | 105.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.040 | 12.544 | 7.746 | 90.00 | 106.90 | 90.00 | -863.663 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 12.928 | 12.610 | 7.533 | 90.00 | 104.27 | 90.00 | -97820.372 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 13.159 | 12.727 | 7.734 | 90.00 | 105.32 | 90.00 | -859.586 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.922 | 12.459 | 7.752 | 90.00 | 106.66 | 90.00 | -863.669 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.687 | 12.339 | 7.793 | 90.00 | 104.38 | 90.00 | -97820.397 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.980 | 12.517 | 7.851 | 90.00 | 104.53 | 90.00 | -859.567 eV | 0.85% | 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.