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) | 13.130 | 8.462 | 21.519 | 90.00 | 123.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.213 | 8.166 | 21.799 | 90.00 | 125.70 | 90.00 | -1377.867 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 12.847 | 8.209 | 20.539 | 90.00 | 122.95 | 90.00 | -135969.515 kJ/mol | 1.66% | Download CIF |
| UMA Best | P21/c (14) | 13.131 | 8.345 | 21.257 | 90.00 | 123.46 | 90.00 | -1368.532 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.392 | 8.188 | 21.402 | 90.00 | 125.71 | 90.00 | -1377.462 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.188 | 8.024 | 20.791 | 90.00 | 122.68 | 90.00 | -135969.294 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.301 | 8.227 | 21.268 | 90.00 | 123.11 | 90.00 | -1368.227 eV | 0.91% | 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.