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 | P212121 (19) | 9.414 | 14.353 | 18.656 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.287 | 13.989 | 18.701 | 90.00 | 90.00 | 90.00 | -1716.239 eV | 0.69% | Download CIF |
| MACE-OFF | P212121 (19) | 9.166 | 14.231 | 18.086 | 90.00 | 90.00 | 90.00 | -187468.496 kJ/mol | 1.09% | Download CIF |
| UMA Best | P212121 (19) | 9.415 | 14.356 | 18.657 | 90.00 | 90.00 | 90.00 | -1710.817 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.185 | 13.982 | 18.890 | 90.00 | 90.00 | 90.00 | -1716.239 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.152 | 14.201 | 18.104 | 90.00 | 90.00 | 90.00 | -187468.504 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.309 | 14.341 | 18.678 | 90.00 | 90.00 | 90.00 | -1710.827 eV | 0.22% | 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.