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) | 6.173 | 6.173 | 54.710 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P65 (170) | 5.845 | 5.845 | 57.105 | 90.00 | 90.00 | 120.00 | -1218.307 eV | 2.50% | Download CIF |
| MACE-OFF | P65 (170) | 6.048 | 6.048 | 51.283 | 90.00 | 90.00 | 120.00 | -124743.446 kJ/mol | 1.72% | Download CIF |
| UMA Best | P65 (170) | 6.150 | 6.150 | 54.273 | 90.00 | 90.00 | 120.00 | -1210.906 eV | 0.26% | Download CIF |
| GAFF+MACE | P65 (170) | 5.907 | 5.907 | 55.942 | 90.00 | 90.00 | 120.00 | -1218.181 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P65 (170) | 6.046 | 6.046 | 52.476 | 90.00 | 90.00 | 120.00 | -124743.349 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P65 (170) | 6.126 | 6.126 | 54.230 | 90.00 | 90.00 | 120.00 | -1210.892 eV | 0.40% | 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.