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) | 8.759 | 11.372 | 16.331 | 90.00 | 112.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.784 | 11.511 | 15.400 | 90.00 | 113.91 | 90.00 | -1013.314 eV | 1.33% | Download CIF |
| MACE-OFF | P21/c (14) | 8.732 | 11.168 | 16.042 | 90.00 | 113.62 | 90.00 | -119925.661 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 8.830 | 11.370 | 16.382 | 90.00 | 112.42 | 90.00 | -1008.230 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.699 | 11.577 | 15.503 | 90.00 | 112.14 | 90.00 | -1013.208 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.174 | 11.549 | 16.019 | 90.00 | 109.72 | 90.00 | -119925.555 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.749 | 11.391 | 16.221 | 90.00 | 112.04 | 90.00 | -1008.056 eV | 0.20% | 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.