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 | P2/c (13) | 11.666 | 11.750 | 17.109 | 90.00 | 96.85 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 11.357 | 11.694 | 16.780 | 90.00 | 96.83 | 90.00 | -1554.356 eV | 0.84% | Download CIF |
| MACE-OFF | P2/c (13) | 11.365 | 11.554 | 16.714 | 90.00 | 96.96 | 90.00 | -184226.257 kJ/mol | 1.10% | Download CIF |
| UMA Best | P2/c (13) | 11.648 | 11.712 | 16.927 | 90.00 | 97.05 | 90.00 | -1544.123 eV | 0.27% | Download CIF |
| GAFF+MACE | P2/c (13) | 11.238 | 11.730 | 16.765 | 90.00 | 97.71 | 90.00 | -1554.298 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 11.300 | 11.567 | 16.706 | 90.00 | 97.89 | 90.00 | -184226.269 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P2/c (13) | 11.543 | 11.692 | 17.153 | 90.00 | 99.13 | 90.00 | -1543.996 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.