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) | 9.308 | 13.883 | 21.843 | 90.00 | 97.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.277 | 13.440 | 21.589 | 90.00 | 99.19 | 90.00 | -1813.727 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 9.219 | 13.438 | 21.680 | 90.00 | 97.70 | 90.00 | -195299.710 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 9.309 | 13.596 | 21.844 | 90.00 | 97.79 | 90.00 | -1808.947 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.077 | 13.232 | 22.104 | 90.00 | 99.30 | 90.00 | -1813.742 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.898 | 12.945 | 22.142 | 90.00 | 99.12 | 90.00 | -195299.841 kJ/mol | 2.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.079 | 13.186 | 22.427 | 90.00 | 99.20 | 90.00 | -1808.707 eV | 1.86% | 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.