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) | 7.462 | 14.166 | 7.320 | 90.00 | 98.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.462 | 14.372 | 7.365 | 90.00 | 98.85 | 90.00 | -521.402 eV | 0.36% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.480 | 14.114 | 7.303 | 90.00 | 99.29 | 90.00 | -80453.071 kJ/mol | 0.17% | Download CIF |
| UMA | P21/c (14) | 7.506 | 14.229 | 7.373 | 90.00 | 99.05 | 90.00 | -519.206 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.162 | 14.536 | 7.776 | 90.00 | 101.66 | 90.00 | -521.355 eV | 2.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.507 | 14.065 | 7.282 | 90.00 | 100.06 | 90.00 | -80453.074 kJ/mol | 0.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.395 | 14.372 | 7.574 | 90.00 | 100.96 | 90.00 | -519.174 eV | 1.15% | 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.