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) | 16.562 | 7.391 | 18.177 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 17.816 | 7.385 | 18.364 | 90.00 | 90.00 | 90.00 | -1493.552 eV | 1.45% | Download CIF |
| MACE-OFF | Pbcn (60) | 17.649 | 7.365 | 16.852 | 90.00 | 90.00 | 90.00 | -190306.820 kJ/mol | 2.37% | Download CIF |
| UMA | Pbcn (60) | 17.211 | 7.582 | 17.710 | 90.00 | 90.00 | 90.00 | -1491.135 eV | 1.51% | Download CIF |
| GAFF+MACE Best | Pbcn (60) | 16.499 | 7.635 | 18.297 | 90.00 | 90.00 | 90.00 | -1492.157 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 15.755 | 7.601 | 18.410 | 90.00 | 90.00 | 90.00 | -190306.251 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | Pbcn (60) | 16.157 | 7.697 | 18.482 | 90.00 | 90.00 | 90.00 | -1490.557 eV | 1.38% | 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.