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) | 8.914 | 9.901 | 12.842 | 90.00 | 117.66 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 8.914 | 9.901 | 12.842 | 90.00 | 117.66 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 8.299 | 10.174 | 12.317 | 90.00 | 116.84 | 90.00 | -90872.627 kJ/mol | 2.37% | Download CIF |
| UMA | P21/c (14) | 8.923 | 9.912 | 12.848 | 90.00 | 117.65 | 90.00 | -679.184 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.071 | 9.775 | 12.416 | 90.00 | 116.89 | 90.00 | -681.200 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.260 | 10.239 | 12.210 | 90.00 | 116.07 | 90.00 | -90872.624 kJ/mol | 2.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.566 | 10.468 | 12.295 | 90.00 | 113.47 | 90.00 | -679.106 eV | 2.70% | 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.