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 | P41212 (92) | 11.438 | 11.438 | 14.284 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P41212 (92) | 11.266 | 11.266 | 13.631 | 90.00 | 90.00 | 90.00 | -1202.680 eV | 1.26% | Download CIF |
| MACE-OFF | P41212 (92) | 11.307 | 11.307 | 13.452 | 90.00 | 90.00 | 90.00 | -145261.054 kJ/mol | 1.35% | Download CIF |
| UMA Best | P41212 (92) | 11.443 | 11.443 | 14.285 | 90.00 | 90.00 | 90.00 | -1197.223 eV | 0.02% | Download CIF |
| GAFF+MACE | P41212 (92) | 11.292 | 11.292 | 13.525 | 90.00 | 90.00 | 90.00 | -1202.682 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P41212 (92) | 11.326 | 11.326 | 13.406 | 90.00 | 90.00 | 90.00 | -145261.071 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P41212 (92) | 11.565 | 11.565 | 14.140 | 90.00 | 90.00 | 90.00 | -1197.196 eV | 0.54% | 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.