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) | 6.714 | 9.910 | 30.953 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.954 | 9.704 | 29.454 | 90.00 | 90.00 | 90.00 | -1373.351 eV | 1.75% | Download CIF |
| MACE-OFF | P212121 (19) | 6.478 | 9.651 | 29.879 | 90.00 | 90.00 | 90.00 | -145476.061 kJ/mol | 1.60% | Download CIF |
| UMA Best | P212121 (19) | 6.649 | 9.843 | 30.841 | 90.00 | 90.00 | 90.00 | -1366.830 eV | 0.33% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.954 | 9.688 | 29.405 | 90.00 | 90.00 | 90.00 | -1373.349 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.474 | 9.675 | 29.818 | 90.00 | 90.00 | 90.00 | -145476.074 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.649 | 9.868 | 30.626 | 90.00 | 90.00 | 90.00 | -1366.761 eV | 0.41% | 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.