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) | 13.979 | 14.167 | 9.767 | 90.00 | 90.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.104 | 13.883 | 8.899 | 90.00 | 102.10 | 90.00 | -1258.347 eV | 3.07% | Download CIF |
| MACE-OFF | P21/c (14) | 13.828 | 13.517 | 9.482 | 90.00 | 91.06 | 90.00 | -163553.404 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 13.987 | 13.909 | 9.595 | 90.00 | 93.48 | 90.00 | -1251.701 eV | 0.91% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.098 | 13.882 | 8.918 | 90.00 | 102.43 | 90.00 | -1258.351 eV | 3.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.630 | 13.919 | 9.344 | 90.00 | 96.33 | 90.00 | -163552.813 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.822 | 14.274 | 9.651 | 90.00 | 97.84 | 90.00 | -1251.276 eV | 1.22% | 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.