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) | 6.422 | 18.177 | 14.475 | 90.00 | 105.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.270 | 17.304 | 13.875 | 90.00 | 106.83 | 90.00 | -1065.232 eV | 2.04% | Download CIF |
| MACE-OFF | P21/c (14) | 6.259 | 17.737 | 14.245 | 90.00 | 105.88 | 90.00 | -108514.901 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 6.358 | 18.132 | 14.400 | 90.00 | 105.31 | 90.00 | -1056.765 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.279 | 17.546 | 13.765 | 90.00 | 108.05 | 90.00 | -1065.219 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.284 | 17.853 | 14.210 | 90.00 | 106.82 | 90.00 | -108514.882 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.388 | 18.155 | 14.311 | 90.00 | 106.74 | 90.00 | -1056.764 eV | 0.44% | 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.