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) | 7.842 | 7.809 | 12.776 | 90.00 | 106.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.960 | 7.547 | 12.745 | 90.00 | 109.60 | 90.00 | -486.378 eV | 1.10% | Download CIF |
| MACE-OFF | P21/c (14) | 7.771 | 7.759 | 12.651 | 90.00 | 106.68 | 90.00 | -65952.016 kJ/mol | 0.44% | Download CIF |
| UMA Best | P21/c (14) | 7.845 | 7.814 | 12.788 | 90.00 | 106.93 | 90.00 | -484.826 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.009 | 7.513 | 12.858 | 90.00 | 110.57 | 90.00 | -486.386 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.641 | 7.854 | 12.419 | 90.00 | 104.82 | 90.00 | -65952.024 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.738 | 7.957 | 12.716 | 90.00 | 106.26 | 90.00 | -484.801 eV | 0.68% | 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.