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) | 12.761 | 11.520 | 20.159 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 12.999 | 11.483 | 19.384 | 90.00 | 90.00 | 90.00 | -2025.143 eV | 1.00% | Download CIF |
| MACE-OFF | Pbcn (60) | 12.607 | 11.376 | 19.912 | 90.00 | 90.00 | 90.00 | -247875.662 kJ/mol | 0.61% | Download CIF |
| UMA Best | Pbcn (60) | 12.762 | 11.522 | 20.161 | 90.00 | 90.00 | 90.00 | -2013.858 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbcn (60) | 13.299 | 11.443 | 19.090 | 90.00 | 90.00 | 90.00 | -2025.264 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 12.956 | 11.755 | 18.766 | 90.00 | 90.00 | 90.00 | -247875.424 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | Pbcn (60) | 13.305 | 11.733 | 19.148 | 90.00 | 90.00 | 90.00 | -2013.583 eV | 1.86% | 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.