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) | 7.708 | 21.174 | 22.674 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.454 | 21.226 | 22.813 | 90.00 | 90.00 | 90.00 | -2401.076 eV | 0.69% | Download CIF |
| MACE-OFF | P212121 (19) | 7.508 | 20.942 | 22.468 | 90.00 | 90.00 | 90.00 | -238126.733 kJ/mol | 0.77% | Download CIF |
| UMA Best | P212121 (19) | 7.709 | 21.179 | 22.681 | 90.00 | 90.00 | 90.00 | -2397.471 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.727 | 21.648 | 21.650 | 90.00 | 90.00 | 90.00 | -2400.318 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.902 | 21.100 | 21.715 | 90.00 | 90.00 | 90.00 | -238125.833 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.102 | 21.127 | 21.817 | 90.00 | 90.00 | 90.00 | -2396.771 eV | 1.52% | 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.