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 | P21/c (14) | 7.179 | 13.902 | 16.667 | 90.00 | 114.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.872 | 13.861 | 16.001 | 90.00 | 115.41 | 90.00 | -1018.669 eV | 1.49% | Download CIF |
| MACE-OFF | P21/c (14) | 6.034 | 11.906 | 14.956 | 90.00 | 113.77 | 90.00 | -86320.006 kJ/mol | 6.85% | Download CIF |
| UMA | P21/c (14) | 7.053 | 14.253 | 16.599 | 90.00 | 114.24 | 90.00 | -1014.797 eV | 0.83% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.149 | 13.490 | 16.407 | 90.00 | 114.82 | 90.00 | -1017.557 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.058 | 13.407 | 16.323 | 90.00 | 113.12 | 90.00 | -88129.556 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 7.272 | 14.180 | 16.657 | 90.00 | 115.85 | 90.00 | -1014.849 eV | 0.66% | 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.