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) | 11.480 | 8.820 | 13.716 | 90.00 | 125.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.342 | 9.075 | 13.523 | 90.00 | 125.22 | 90.00 | -718.389 eV | 0.94% | Download CIF |
| MACE-OFF Best | P21/c (14) | 11.478 | 8.891 | 13.702 | 90.00 | 124.75 | 90.00 | -138381.351 kJ/mol | 0.18% | Download CIF |
| UMA | P21/c (14) | 11.585 | 9.023 | 13.919 | 90.00 | 125.11 | 90.00 | -717.043 eV | 0.79% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.273 | 9.181 | 13.428 | 90.00 | 125.18 | 90.00 | -718.394 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.409 | 9.028 | 13.579 | 90.00 | 124.68 | 90.00 | -138381.347 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.483 | 9.250 | 13.759 | 90.00 | 125.60 | 90.00 | -716.983 eV | 0.93% | 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.