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) | 7.152 | 10.616 | 13.902 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.053 | 10.507 | 13.674 | 90.00 | 90.00 | 90.00 | -707.538 eV | 0.67% | Download CIF |
| MACE-OFF | P212121 (19) | 7.028 | 10.550 | 13.793 | 90.00 | 90.00 | 90.00 | -92309.989 kJ/mol | 0.52% | Download CIF |
| UMA Best | P212121 (19) | 7.159 | 10.638 | 13.924 | 90.00 | 90.00 | 90.00 | -706.923 eV | 0.08% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.046 | 10.535 | 13.562 | 90.00 | 90.00 | 90.00 | -707.533 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.049 | 10.599 | 13.688 | 90.00 | 90.00 | 90.00 | -92309.964 kJ/mol | 0.52% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.251 | 10.691 | 13.758 | 90.00 | 90.00 | 90.00 | -706.862 eV | 0.52% | 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.