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) | 5.904 | 15.226 | 16.693 | 90.00 | 94.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.985 | 15.263 | 15.976 | 90.00 | 95.27 | 90.00 | -1020.042 eV | 1.07% | Download CIF |
| MACE-OFF | P21/c (14) | 5.898 | 15.157 | 16.122 | 90.00 | 93.72 | 90.00 | -118030.140 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 5.910 | 15.246 | 16.709 | 90.00 | 94.33 | 90.00 | -1015.373 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.000 | 15.149 | 15.945 | 90.00 | 94.74 | 90.00 | -1020.037 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.943 | 15.065 | 15.994 | 90.00 | 93.00 | 90.00 | -118030.060 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.978 | 15.120 | 16.681 | 90.00 | 93.57 | 90.00 | -1015.251 eV | 0.41% | 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.