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) | 7.728 | 13.670 | 15.746 | 90.00 | 95.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.599 | 13.858 | 15.774 | 90.00 | 96.76 | 90.00 | -1169.356 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 7.677 | 13.407 | 15.368 | 90.00 | 95.39 | 90.00 | -124841.765 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 7.742 | 13.692 | 15.794 | 90.00 | 95.57 | 90.00 | -1164.567 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.559 | 13.814 | 15.797 | 90.00 | 96.70 | 90.00 | -1169.364 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.744 | 13.219 | 15.321 | 90.00 | 93.74 | 90.00 | -124841.762 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.936 | 13.305 | 15.864 | 90.00 | 94.22 | 90.00 | -1164.461 eV | 1.14% | 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.