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) | 14.642 | 7.272 | 15.839 | 90.00 | 119.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.347 | 7.069 | 15.624 | 90.00 | 119.19 | 90.00 | -991.927 eV | 1.07% | Download CIF |
| MACE-OFF | P21/c (14) | 14.308 | 7.278 | 15.597 | 90.00 | 120.80 | 90.00 | -116174.257 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 14.650 | 7.276 | 15.848 | 90.00 | 119.65 | 90.00 | -987.440 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.223 | 7.069 | 15.733 | 90.00 | 118.88 | 90.00 | -991.912 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.098 | 7.188 | 15.846 | 90.00 | 119.76 | 90.00 | -116174.244 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.408 | 7.268 | 16.149 | 90.00 | 119.40 | 90.00 | -987.416 eV | 0.62% | 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.