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) | 5.478 | 11.070 | 18.253 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.281 | 10.473 | 18.439 | 90.00 | 90.00 | 90.00 | -754.704 eV | 1.67% | Download CIF |
| MACE-OFF | P212121 (19) | 5.386 | 10.820 | 17.860 | 90.00 | 90.00 | 90.00 | -89000.945 kJ/mol | 1.01% | Download CIF |
| UMA Best | P212121 (19) | 5.480 | 11.073 | 18.263 | 90.00 | 90.00 | 90.00 | -752.592 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.331 | 10.744 | 18.094 | 90.00 | 90.00 | 90.00 | -754.626 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.468 | 10.788 | 17.763 | 90.00 | 90.00 | 90.00 | -89000.890 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.549 | 11.055 | 18.016 | 90.00 | 90.00 | 90.00 | -752.478 eV | 0.46% | 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.