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) | 13.157 | 11.590 | 20.068 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 12.991 | 11.464 | 19.449 | 90.00 | 90.00 | 90.00 | -2025.133 eV | 0.91% | Download CIF |
| MACE-OFF | Pbcn (60) | 12.664 | 11.420 | 19.777 | 90.00 | 90.00 | 90.00 | -247875.654 kJ/mol | 1.11% | Download CIF |
| UMA Best | Pbcn (60) | 13.157 | 11.593 | 20.070 | 90.00 | 90.00 | 90.00 | -2013.845 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbcn (60) | 13.300 | 11.440 | 19.088 | 90.00 | 90.00 | 90.00 | -2025.265 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 12.958 | 11.754 | 18.766 | 90.00 | 90.00 | 90.00 | -247875.420 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | Pbcn (60) | 13.305 | 11.733 | 19.149 | 90.00 | 90.00 | 90.00 | -2013.584 eV | 1.16% | 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.