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 | Pc (7) | 5.884 | 13.879 | 11.881 | 90.00 | 105.74 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 5.629 | 13.391 | 11.480 | 90.00 | 105.36 | 90.00 | -621.883 eV | 1.91% | Download CIF |
| MACE-OFF | Pc (7) | 5.439 | 13.519 | 11.684 | 90.00 | 105.42 | 90.00 | -63703.694 kJ/mol | 2.00% | Download CIF |
| UMA Best | Pc (7) | 5.841 | 13.768 | 11.797 | 90.00 | 105.83 | 90.00 | -619.175 eV | 0.38% | Download CIF |
| GAFF+MACE | Pc (7) | 5.525 | 13.457 | 11.596 | 90.00 | 105.97 | 90.00 | -621.873 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 5.436 | 13.538 | 11.686 | 90.00 | 105.93 | 90.00 | -63703.696 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | Pc (7) | 5.665 | 13.737 | 11.854 | 90.00 | 106.65 | 90.00 | -619.156 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.