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) | 10.264 | 13.792 | 15.042 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 9.997 | 13.479 | 14.818 | 90.00 | 90.00 | 90.00 | -1387.050 eV | 1.06% | Download CIF |
| MACE-OFF | Pbcn (60) | 9.830 | 13.919 | 14.898 | 90.00 | 90.00 | 90.00 | -157528.403 kJ/mol | 1.02% | Download CIF |
| UMA Best | Pbcn (60) | 10.266 | 13.797 | 15.046 | 90.00 | 90.00 | 90.00 | -1377.817 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbcn (60) | 10.024 | 13.523 | 14.814 | 90.00 | 90.00 | 90.00 | -1387.032 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 11.272 | 12.217 | 15.049 | 90.00 | 90.00 | 90.00 | -157527.282 kJ/mol | 3.55% | Download CIF |
| GAFF+UMA | Pbcn (60) | 11.420 | 12.582 | 15.080 | 90.00 | 90.00 | 90.00 | -1377.063 eV | 3.38% | 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.