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) | 17.431 | 5.329 | 26.759 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 17.327 | 5.264 | 25.807 | 90.00 | 90.00 | 90.00 | -1698.309 eV | 0.89% | Download CIF |
| MACE-OFF | Pbcn (60) | 17.038 | 5.184 | 26.484 | 90.00 | 90.00 | 90.00 | -215275.320 kJ/mol | 1.00% | Download CIF |
| UMA Best | Pbcn (60) | 17.432 | 5.329 | 26.771 | 90.00 | 90.00 | 90.00 | -1689.215 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbcn (60) | 16.752 | 5.355 | 26.616 | 90.00 | 90.00 | 90.00 | -1697.518 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 16.346 | 5.272 | 26.573 | 90.00 | 90.00 | 90.00 | -215275.037 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | Pbcn (60) | 16.798 | 5.406 | 27.060 | 90.00 | 90.00 | 90.00 | -1689.076 eV | 1.03% | 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.