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) | 8.044 | 16.110 | 4.998 | 90.00 | 107.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.829 | 16.387 | 5.194 | 90.00 | 106.98 | 90.00 | -381.056 eV | 1.40% | Download CIF |
| MACE-OFF | P21/c (14) | 7.737 | 15.917 | 5.070 | 90.00 | 106.36 | 90.00 | -76959.296 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 8.065 | 16.229 | 5.021 | 90.00 | 107.05 | 90.00 | -380.024 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.773 | 16.376 | 5.258 | 90.00 | 106.63 | 90.00 | -381.050 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.595 | 16.403 | 4.984 | 90.00 | 104.31 | 90.00 | -76959.141 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.011 | 16.895 | 4.898 | 90.00 | 105.38 | 90.00 | -379.892 eV | 1.37% | 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.