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 | P65 (170) | 27.871 | 27.871 | 5.952 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P65 (170) | 27.077 | 27.077 | 5.860 | 90.00 | 90.00 | 120.00 | -2478.872 eV | 1.21% | Download CIF |
| MACE-OFF | P65 (170) | 27.665 | 27.665 | 5.773 | 90.00 | 90.00 | 120.00 | -274149.431 kJ/mol | 0.75% | Download CIF |
| UMA Best | P65 (170) | 27.889 | 27.889 | 5.876 | 90.00 | 90.00 | 120.00 | -2467.279 eV | 0.23% | Download CIF |
| GAFF+MACE | P65 (170) | 27.606 | 27.606 | 5.780 | 90.00 | 90.00 | 120.00 | -2477.905 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P65 (170) | 27.700 | 27.700 | 5.750 | 90.00 | 90.00 | 120.00 | -274149.337 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P65 (170) | 27.904 | 27.904 | 5.836 | 90.00 | 90.00 | 120.00 | -2466.953 eV | 0.36% | 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.