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) | 9.303 | 9.855 | 11.368 | 100.47 | 110.41 | 103.14 | - | - | Download CIF |
| MACE | P-1 (2) | 9.283 | 9.857 | 11.374 | 100.16 | 109.79 | 102.28 | -650.882 eV | 0.21% | Download CIF |
| MACE-OFF | P-1 (2) | 9.049 | 9.559 | 11.242 | 101.47 | 109.65 | 102.92 | -63538.733 kJ/mol | 1.33% | Download CIF |
| UMA Best | P-1 (2) | 9.312 | 9.862 | 11.378 | 100.48 | 110.39 | 103.13 | -650.556 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.179 | 9.843 | 11.410 | 100.70 | 108.44 | 102.94 | -650.834 eV | 0.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.969 | 9.664 | 11.363 | 102.04 | 108.65 | 103.60 | -63538.667 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.282 | 9.865 | 11.445 | 101.45 | 108.80 | 103.68 | -650.501 eV | 0.46% | 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.