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) | 5.480 | 8.869 | 16.385 | 90.00 | 106.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.526 | 9.050 | 15.993 | 90.00 | 108.40 | 90.00 | -473.394 eV | 1.03% | Download CIF |
| MACE-OFF Best | P21/c (14) | 5.414 | 8.756 | 16.158 | 90.00 | 108.02 | 90.00 | -83517.046 kJ/mol | 0.75% | Download CIF |
| UMA | P21/c (14) | 5.600 | 9.018 | 16.598 | 90.00 | 106.88 | 90.00 | -472.726 eV | 0.87% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.555 | 9.469 | 14.953 | 90.00 | 104.09 | 90.00 | -473.403 eV | 3.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.449 | 8.897 | 15.518 | 90.00 | 105.81 | 90.00 | -83516.999 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.745 | 9.097 | 15.809 | 90.00 | 104.33 | 90.00 | -472.680 eV | 2.05% | 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.