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 | P-1 (2) | 5.833 | 10.627 | 17.183 | 81.01 | 82.59 | 84.10 | - | - | Download CIF |
| MACE | P-1 (2) | 5.802 | 10.551 | 16.946 | 81.76 | 81.08 | 83.46 | -711.455 eV | 0.71% | Download CIF |
| MACE-OFF | P-1 (2) | 5.684 | 10.605 | 16.861 | 81.61 | 81.50 | 83.13 | -77039.922 kJ/mol | 1.02% | Download CIF |
| UMA Best | P-1 (2) | 5.833 | 10.637 | 17.191 | 81.02 | 82.57 | 84.08 | -709.168 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.478 | 10.537 | 18.090 | 81.80 | 88.09 | 89.04 | -711.095 eV | 3.07% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.514 | 10.618 | 17.502 | 98.70 | 90.82 | 90.09 | -77039.704 kJ/mol | 4.19% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.632 | 10.674 | 17.907 | 99.02 | 90.54 | 90.28 | -708.875 eV | 4.33% | 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.