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) | 13.416 | 8.479 | 14.808 | 90.00 | 111.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.194 | 8.440 | 14.655 | 90.00 | 112.26 | 90.00 | -1047.159 eV | 0.58% | Download CIF |
| MACE-OFF | P21/c (14) | 13.082 | 8.341 | 14.388 | 90.00 | 109.70 | 90.00 | -128507.284 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 13.378 | 8.474 | 14.570 | 90.00 | 111.21 | 90.00 | -1041.875 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.947 | 8.342 | 14.704 | 90.00 | 111.55 | 90.00 | -1047.033 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.007 | 8.301 | 14.528 | 90.00 | 109.49 | 90.00 | -128507.281 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.169 | 8.430 | 14.798 | 90.00 | 110.87 | 90.00 | -1041.811 eV | 0.49% | 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.