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) | 10.413 | 15.927 | 9.951 | 90.00 | 111.01 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.374 | 15.965 | 9.838 | 90.00 | 111.11 | 90.00 | -1027.782 eV | 0.30% | Download CIF |
| MACE-OFF | P21/c (14) | 10.067 | 15.554 | 9.731 | 90.00 | 108.74 | 90.00 | -119908.281 kJ/mol | 1.52% | Download CIF |
| UMA | P21/c (14) | 10.314 | 15.958 | 9.873 | 90.00 | 110.18 | 90.00 | -1026.259 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.415 | 16.175 | 9.511 | 90.00 | 110.49 | 90.00 | -1027.816 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.920 | 15.701 | 9.796 | 90.00 | 110.06 | 90.00 | -119908.224 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.029 | 16.111 | 10.026 | 90.00 | 111.69 | 90.00 | -1026.135 eV | 1.00% | 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.