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) | 5.136 | 6.116 | 21.132 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.159 | 6.042 | 20.780 | 90.00 | 90.00 | 90.00 | -440.298 eV | 0.55% | Download CIF |
| MACE-OFF | P212121 (19) | 5.291 | 5.906 | 20.019 | 90.00 | 90.00 | 90.00 | -61789.640 kJ/mol | 1.95% | Download CIF |
| UMA Best | P212121 (19) | 5.139 | 6.121 | 21.144 | 90.00 | 90.00 | 90.00 | -439.482 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.254 | 5.937 | 20.754 | 90.00 | 90.00 | 90.00 | -440.326 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.234 | 5.949 | 20.139 | 90.00 | 90.00 | 90.00 | -61789.626 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.919 | 6.257 | 21.771 | 90.00 | 90.00 | 90.00 | -439.383 eV | 1.59% | 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.