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) | 18.077 | 10.596 | 11.561 | 90.00 | 90.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.269 | 10.987 | 12.067 | 90.00 | 92.51 | 90.00 | -1465.172 eV | 3.20% | Download CIF |
| MACE-OFF Best | P21/c (14) | 17.823 | 10.674 | 11.500 | 90.00 | 90.02 | 90.00 | -175942.034 kJ/mol | 0.49% | Download CIF |
| UMA | P21/c (14) | 18.178 | 10.747 | 11.777 | 90.00 | 90.78 | 90.00 | -1456.329 eV | 0.67% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.274 | 10.950 | 12.055 | 90.00 | 92.53 | 90.00 | -1465.179 eV | 3.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.515 | 10.759 | 11.463 | 90.00 | 90.45 | 90.00 | -175942.124 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.070 | 10.635 | 11.896 | 90.00 | 91.51 | 90.00 | -1456.218 eV | 0.65% | 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.