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) | 7.668 | 13.457 | 23.032 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.583 | 13.365 | 22.957 | 90.00 | 90.00 | 90.00 | -1614.389 eV | 0.35% | Download CIF |
| MACE-OFF | P212121 (19) | 7.517 | 13.264 | 22.969 | 90.00 | 90.00 | 90.00 | -195126.370 kJ/mol | 0.61% | Download CIF |
| UMA Best | P212121 (19) | 7.671 | 13.464 | 23.041 | 90.00 | 90.00 | 90.00 | -1607.810 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.519 | 13.430 | 22.896 | 90.00 | 90.00 | 90.00 | -1614.384 eV | 0.46% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.515 | 13.268 | 22.863 | 90.00 | 90.00 | 90.00 | -195126.372 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.767 | 13.631 | 22.498 | 90.00 | 90.00 | 90.00 | -1607.710 eV | 0.82% | 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.