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) | 10.075 | 12.694 | 14.921 | 92.05 | 94.61 | 99.88 | - | - | Download CIF |
| MACE | P-1 (2) | 9.494 | 12.885 | 14.508 | 92.52 | 94.96 | 99.79 | -1212.824 eV | 1.76% | Download CIF |
| MACE-OFF | P-1 (2) | 9.925 | 12.528 | 14.847 | 92.78 | 94.39 | 99.45 | -176790.510 kJ/mol | 0.68% | Download CIF |
| UMA Best | P-1 (2) | 10.070 | 12.696 | 14.940 | 92.22 | 94.62 | 99.82 | -1205.654 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.399 | 12.823 | 14.625 | 91.32 | 96.16 | 99.37 | -1212.761 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.735 | 12.444 | 14.932 | 91.60 | 94.67 | 98.27 | -176790.478 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.828 | 12.812 | 14.935 | 90.56 | 94.65 | 97.82 | -1205.178 eV | 0.91% | 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.