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) | 8.023 | 10.521 | 18.448 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.950 | 9.563 | 18.851 | 90.00 | 90.00 | 90.00 | -1025.342 eV | 2.03% | Download CIF |
| MACE-OFF | P212121 (19) | 7.748 | 10.278 | 18.254 | 90.00 | 90.00 | 90.00 | -120323.627 kJ/mol | 1.13% | Download CIF |
| UMA Best | P212121 (19) | 8.016 | 10.524 | 18.442 | 90.00 | 90.00 | 90.00 | -1023.045 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.937 | 9.568 | 18.866 | 90.00 | 90.00 | 90.00 | -1025.341 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.562 | 10.281 | 18.496 | 90.00 | 90.00 | 90.00 | -120323.636 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.657 | 10.481 | 18.755 | 90.00 | 90.00 | 90.00 | -1023.016 eV | 1.10% | 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.