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) | 8.123 | 23.056 | 9.069 | 90.00 | 120.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.266 | 21.742 | 8.398 | 90.00 | 123.03 | 90.00 | -906.930 eV | 4.13% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.120 | 22.767 | 9.106 | 90.00 | 119.05 | 90.00 | -192222.115 kJ/mol | 0.46% | Download CIF |
| UMA | P21/c (14) | 8.286 | 23.678 | 9.238 | 90.00 | 120.45 | 90.00 | -887.919 eV | 1.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.272 | 21.743 | 8.409 | 90.00 | 123.15 | 90.00 | -906.922 eV | 4.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.245 | 23.138 | 9.257 | 90.00 | 124.14 | 90.00 | -192222.038 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.287 | 23.682 | 9.370 | 90.00 | 121.54 | 90.00 | -887.895 eV | 1.39% | 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.