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) | 5.383 | 21.260 | 13.052 | 90.00 | 112.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.269 | 20.895 | 12.780 | 90.00 | 110.34 | 90.00 | -914.861 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 5.299 | 21.226 | 12.421 | 90.00 | 110.74 | 90.00 | -123581.961 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 5.387 | 21.296 | 13.058 | 90.00 | 112.00 | 90.00 | -914.285 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.057 | 20.752 | 13.284 | 90.00 | 107.09 | 90.00 | -914.876 eV | 2.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.258 | 21.123 | 12.481 | 90.00 | 109.96 | 90.00 | -123581.952 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.189 | 21.070 | 13.673 | 90.00 | 108.77 | 90.00 | -914.172 eV | 1.84% | 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.