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) | 9.500 | 12.178 | 13.040 | 70.56 | 69.69 | 87.08 | - | - | Download CIF |
| MACE | P-1 (2) | 9.583 | 12.110 | 13.067 | 105.85 | 110.69 | 92.11 | -870.307 eV | 7.80% | Download CIF |
| MACE-OFF | P-1 (2) | 9.466 | 12.045 | 13.050 | 69.92 | 69.46 | 86.28 | -119838.343 kJ/mol | 0.41% | Download CIF |
| UMA Best | P-1 (2) | 9.524 | 12.158 | 13.076 | 70.71 | 69.52 | 87.07 | -866.430 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.051 | 11.051 | 13.017 | 111.77 | 111.77 | 90.61 | -870.167 eV | 12.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.861 | 10.861 | 13.102 | 112.44 | 112.44 | 92.90 | -119838.301 kJ/mol | 12.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.061 | 11.061 | 13.257 | 112.28 | 112.28 | 92.20 | -866.445 eV | 12.82% | 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.