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 | P1 (1) | 9.261 | 9.601 | 11.807 | 67.82 | 89.78 | 89.44 | - | - | Download CIF |
| MACE | P1 (1) | 8.881 | 9.296 | 11.658 | 67.35 | 89.91 | 89.51 | -644.725 eV | 1.49% | Download CIF |
| MACE-OFF | P1 (1) | 9.104 | 9.419 | 11.538 | 67.80 | 89.81 | 89.53 | -69885.183 kJ/mol | 0.99% | Download CIF |
| UMA Best | P1 (1) | 9.238 | 9.580 | 11.783 | 67.79 | 89.77 | 89.44 | -641.285 eV | 0.11% | Download CIF |
| GAFF+MACE | P1 (1) | 8.854 | 9.294 | 11.724 | 67.09 | 89.69 | 88.22 | -644.722 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 9.021 | 9.448 | 11.515 | 67.52 | 89.47 | 88.08 | -69885.162 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P1 (1) | 9.106 | 9.581 | 11.827 | 67.63 | 89.32 | 88.49 | -641.237 eV | 0.49% | 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.