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) | 7.248 | 16.020 | 11.848 | 90.00 | 118.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.018 | 15.993 | 11.884 | 90.00 | 124.95 | 90.00 | -850.870 eV | 2.49% | Download CIF |
| MACE-OFF | P21/c (14) | 7.411 | 15.710 | 11.786 | 90.00 | 121.40 | 90.00 | -97252.413 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 7.294 | 16.043 | 11.840 | 90.00 | 118.05 | 90.00 | -849.774 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.077 | 15.388 | 11.954 | 90.00 | 124.34 | 90.00 | -851.416 eV | 3.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.910 | 15.415 | 11.868 | 90.00 | 125.58 | 90.00 | -97252.480 kJ/mol | 2.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.612 | 16.174 | 12.034 | 90.00 | 119.39 | 90.00 | -849.566 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.