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) | 15.391 | 5.576 | 23.378 | 90.00 | 128.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.607 | 5.244 | 23.818 | 90.00 | 129.85 | 90.00 | -1053.220 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 15.375 | 5.278 | 22.951 | 90.00 | 130.54 | 90.00 | -111827.621 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 15.413 | 5.526 | 23.331 | 90.00 | 128.91 | 90.00 | -1049.234 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.715 | 5.081 | 24.327 | 90.00 | 129.43 | 90.00 | -1053.187 eV | 2.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.866 | 4.986 | 24.134 | 90.00 | 130.75 | 90.00 | -111827.519 kJ/mol | 2.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.989 | 5.155 | 24.548 | 90.00 | 130.54 | 90.00 | -1049.239 eV | 2.89% | 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.