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) | 11.502 | 14.562 | 15.533 | 90.00 | 118.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.275 | 14.201 | 15.494 | 90.00 | 120.30 | 90.00 | -1482.988 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 11.336 | 13.935 | 15.121 | 90.00 | 118.96 | 90.00 | -169633.320 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 11.470 | 14.532 | 15.461 | 90.00 | 119.00 | 90.00 | -1478.469 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.286 | 14.088 | 15.536 | 90.00 | 120.31 | 90.00 | -1482.998 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.401 | 13.749 | 15.272 | 90.00 | 118.43 | 90.00 | -169633.197 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.549 | 14.015 | 15.491 | 90.00 | 118.37 | 90.00 | -1478.352 eV | 0.79% | 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.