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) | 9.522 | 12.504 | 19.300 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.415 | 12.278 | 18.756 | 90.00 | 90.00 | 90.00 | -1499.653 eV | 0.96% | Download CIF |
| MACE-OFF | P212121 (19) | 9.253 | 12.273 | 19.155 | 90.00 | 90.00 | 90.00 | -165354.145 kJ/mol | 0.90% | Download CIF |
| UMA Best | P212121 (19) | 9.524 | 12.507 | 19.306 | 90.00 | 90.00 | 90.00 | -1495.086 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.417 | 12.232 | 19.445 | 90.00 | 90.00 | 90.00 | -1499.002 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.352 | 12.434 | 19.699 | 90.00 | 90.00 | 90.00 | -165353.419 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.576 | 12.575 | 19.819 | 90.00 | 90.00 | 90.00 | -1494.601 eV | 0.64% | 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.