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) | 11.839 | 11.839 | 25.670 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P65 (170) | 11.673 | 11.673 | 25.004 | 90.00 | 90.00 | 120.00 | -1986.530 eV | 0.90% | Download CIF |
| MACE-OFF | P65 (170) | 11.642 | 11.642 | 25.209 | 90.00 | 90.00 | 120.00 | -202319.164 kJ/mol | 0.85% | Download CIF |
| UMA Best | P65 (170) | 11.842 | 11.842 | 25.676 | 90.00 | 90.00 | 120.00 | -1979.926 eV | 0.01% | Download CIF |
| GAFF+MACE | P65 (170) | 11.668 | 11.668 | 24.877 | 90.00 | 90.00 | 120.00 | -1986.322 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P65 (170) | 11.622 | 11.622 | 24.862 | 90.00 | 90.00 | 120.00 | -202319.138 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P65 (170) | 11.735 | 11.735 | 25.344 | 90.00 | 90.00 | 120.00 | -1979.724 eV | 0.51% | 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.