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) | 6.686 | 6.803 | 8.609 | 76.38 | 75.80 | 62.79 | - | - | Download CIF |
| MACE | P-1 (2) | 6.601 | 6.830 | 8.528 | 76.84 | 76.44 | 62.17 | -234.231 eV | 0.59% | Download CIF |
| MACE-OFF | P-1 (2) | 6.631 | 7.130 | 8.594 | 71.04 | 71.49 | 66.08 | -29816.225 kJ/mol | 2.16% | Download CIF |
| UMA Best | P-1 (2) | 6.700 | 6.820 | 8.626 | 76.30 | 75.82 | 62.81 | -233.388 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.567 | 7.676 | 7.819 | 107.43 | 103.27 | 110.04 | -234.055 eV | 13.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.885 | 7.324 | 7.721 | 96.81 | 106.38 | 115.43 | -29816.252 kJ/mol | 13.09% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.949 | 7.475 | 7.742 | 100.12 | 104.75 | 113.92 | -233.342 eV | 13.59% | 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.