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) | 5.853 | 7.965 | 34.781 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.905 | 7.861 | 34.467 | 90.00 | 90.00 | 90.00 | -1100.551 eV | 0.52% | Download CIF |
| MACE-OFF | P212121 (19) | 5.659 | 7.928 | 34.406 | 90.00 | 90.00 | 90.00 | -124612.771 kJ/mol | 0.81% | Download CIF |
| UMA Best | P212121 (19) | 5.856 | 7.968 | 34.797 | 90.00 | 90.00 | 90.00 | -1096.183 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.870 | 7.813 | 34.816 | 90.00 | 90.00 | 90.00 | -1100.546 eV | 0.38% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.565 | 7.896 | 35.808 | 90.00 | 90.00 | 90.00 | -124612.640 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.702 | 7.955 | 36.235 | 90.00 | 90.00 | 90.00 | -1096.087 eV | 1.15% | 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.