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 | Pbcm (57) | 8.678 | 12.407 | 6.199 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcm (57) | 8.617 | 12.569 | 5.925 | 90.00 | 90.00 | 90.00 | -441.595 eV | 1.07% | Download CIF |
| MACE-OFF | Pbcm (57) | 8.497 | 12.468 | 5.957 | 90.00 | 90.00 | 90.00 | -61790.697 kJ/mol | 1.08% | Download CIF |
| UMA Best | Pbcm (57) | 8.686 | 12.421 | 6.202 | 90.00 | 90.00 | 90.00 | -440.374 eV | 0.04% | Download CIF |
| GAFF+MACE | Pbcm (57) | 8.600 | 12.605 | 5.894 | 90.00 | 90.00 | 90.00 | -441.597 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | Pbcm (57) | 8.470 | 12.503 | 5.950 | 90.00 | 90.00 | 90.00 | -61790.701 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | Pbcm (57) | 8.721 | 12.426 | 6.196 | 90.00 | 90.00 | 90.00 | -440.376 eV | 0.12% | 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.