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) | 13.147 | 13.598 | 16.291 | 90.00 | 115.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.158 | 13.313 | 15.917 | 90.00 | 117.05 | 90.00 | -1783.794 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 12.995 | 13.220 | 16.073 | 90.00 | 116.38 | 90.00 | -205139.483 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 13.153 | 13.598 | 16.284 | 90.00 | 115.59 | 90.00 | -1778.142 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.266 | 13.251 | 15.870 | 90.00 | 115.96 | 90.00 | -1783.755 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.122 | 13.192 | 16.070 | 90.00 | 116.40 | 90.00 | -205139.439 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.482 | 13.418 | 16.321 | 90.00 | 116.95 | 90.00 | -1777.762 eV | 0.80% | 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.