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) | 9.593 | 17.332 | 13.183 | 90.00 | 131.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.572 | 16.492 | 13.704 | 90.00 | 132.11 | 90.00 | -1057.842 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 9.574 | 17.077 | 13.021 | 90.00 | 131.48 | 90.00 | -164648.232 kJ/mol | 0.49% | Download CIF |
| UMA Best | P21/c (14) | 9.615 | 17.343 | 13.210 | 90.00 | 131.51 | 90.00 | -1051.549 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.559 | 16.220 | 14.138 | 90.00 | 131.98 | 90.00 | -1057.599 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.997 | 19.521 | 11.381 | 90.00 | 126.92 | 90.00 | -164648.156 kJ/mol | 5.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.981 | 20.275 | 11.172 | 90.00 | 125.37 | 90.00 | -1050.981 eV | 7.01% | 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.