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) | 7.726 | 11.054 | 11.875 | 77.88 | 88.49 | 74.99 | - | - | Download CIF |
| MACE | P-1 (2) | 7.240 | 11.060 | 11.786 | 77.88 | 87.10 | 76.88 | -662.466 eV | 1.49% | Download CIF |
| MACE-OFF | P-1 (2) | 7.728 | 10.941 | 11.635 | 77.93 | 88.80 | 74.99 | -82268.623 kJ/mol | 0.54% | Download CIF |
| UMA Best | P-1 (2) | 7.727 | 11.088 | 11.915 | 77.81 | 88.50 | 75.06 | -660.407 eV | 0.12% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.650 | 7.087 | 11.644 | 90.00 | 102.24 | 90.00 | -1324.314 eV | 42.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.611 | 11.355 | 11.695 | 101.11 | 108.99 | 90.00 | -82268.541 kJ/mol | 6.39% | Download CIF |
| GAFF+UMA | C2/c (15) | 22.420 | 7.513 | 11.957 | 90.00 | 103.97 | 90.00 | -660.376 eV | 41.10% | 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.