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) | 6.430 | 8.740 | 9.890 | 90.00 | 106.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.502 | 8.692 | 9.495 | 90.00 | 106.82 | 90.00 | -325.224 eV | 1.02% | Download CIF |
| MACE-OFF | P21/c (14) | 6.321 | 8.563 | 9.687 | 90.00 | 105.70 | 90.00 | -47047.487 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 6.435 | 8.734 | 9.882 | 90.00 | 106.06 | 90.00 | -325.482 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.603 | 8.756 | 9.407 | 90.00 | 107.09 | 90.00 | -325.196 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.275 | 8.578 | 9.649 | 90.00 | 105.81 | 90.00 | -47047.491 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.380 | 8.688 | 9.664 | 90.00 | 106.28 | 90.00 | -325.480 eV | 0.64% | 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.