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) | 10.209 | 10.209 | 30.422 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P65 (170) | 9.817 | 9.817 | 30.050 | 90.00 | 90.00 | 120.00 | -1814.853 eV | 1.48% | Download CIF |
| MACE-OFF | P65 (170) | 9.941 | 9.941 | 29.914 | 90.00 | 90.00 | 120.00 | -209292.818 kJ/mol | 1.15% | Download CIF |
| UMA Best | P65 (170) | 10.167 | 10.167 | 30.280 | 90.00 | 90.00 | 120.00 | -1807.945 eV | 0.22% | Download CIF |
| GAFF+MACE | P65 (170) | 9.811 | 9.811 | 30.082 | 90.00 | 90.00 | 120.00 | -1814.800 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P65 (170) | 9.929 | 9.929 | 29.835 | 90.00 | 90.00 | 120.00 | -209292.877 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P65 (170) | 10.163 | 10.163 | 30.120 | 90.00 | 90.00 | 120.00 | -1807.995 eV | 0.32% | 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.