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 | Pbcn (60) | 10.240 | 13.761 | 15.042 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 9.997 | 13.483 | 14.817 | 90.00 | 90.00 | 90.00 | -1387.047 eV | 0.98% | Download CIF |
| MACE-OFF | Pbcn (60) | 9.830 | 13.918 | 14.898 | 90.00 | 90.00 | 90.00 | -157528.403 kJ/mol | 1.02% | Download CIF |
| UMA Best | Pbcn (60) | 10.243 | 13.766 | 15.046 | 90.00 | 90.00 | 90.00 | -1377.814 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbcn (60) | 10.010 | 13.517 | 14.820 | 90.00 | 90.00 | 90.00 | -1387.024 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 11.266 | 12.222 | 15.049 | 90.00 | 90.00 | 90.00 | -157527.282 kJ/mol | 3.54% | Download CIF |
| GAFF+UMA | Pbcn (60) | 11.412 | 12.591 | 15.083 | 90.00 | 90.00 | 90.00 | -1377.087 eV | 3.37% | 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.