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 | P2/c (13) | 23.637 | 7.165 | 23.637 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 24.952 | 6.710 | 25.083 | 90.00 | 90.97 | 90.00 | -2561.325 eV | 3.10% | Download CIF |
| MACE-OFF | P2/c (13) | 24.128 | 7.084 | 24.436 | 90.00 | 90.79 | 90.00 | -253443.095 kJ/mol | 1.17% | Download CIF |
| UMA | P2/c (13) | 25.077 | 7.028 | 25.142 | 90.00 | 90.43 | 90.00 | -2549.409 eV | 2.44% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 23.608 | 7.387 | 23.374 | 90.00 | 94.09 | 90.00 | -2562.183 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 23.730 | 7.420 | 22.941 | 90.00 | 93.87 | 90.00 | -253444.724 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P2/c (13) | 24.469 | 7.097 | 23.985 | 90.00 | 91.68 | 90.00 | -2549.737 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.