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) | 9.230 | 7.310 | 23.452 | 90.00 | 112.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.058 | 7.143 | 23.132 | 90.00 | 113.02 | 90.00 | -1002.640 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 8.926 | 7.141 | 22.887 | 90.00 | 111.55 | 90.00 | -115899.151 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21/c (14) | 9.227 | 7.306 | 23.442 | 90.00 | 112.66 | 90.00 | -997.211 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.690 | 7.232 | 23.259 | 90.00 | 111.58 | 90.00 | -1002.659 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.820 | 7.162 | 22.888 | 90.00 | 111.24 | 90.00 | -115899.156 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.076 | 7.273 | 23.314 | 90.00 | 112.18 | 90.00 | -997.232 eV | 0.51% | 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.