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 | P21/c (14) | 11.639 | 5.484 | 21.265 | 90.00 | 113.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.405 | 5.377 | 20.601 | 90.00 | 113.74 | 90.00 | -774.867 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 11.631 | 5.417 | 20.009 | 90.00 | 114.93 | 90.00 | -112857.487 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 11.793 | 5.403 | 21.362 | 90.00 | 114.65 | 90.00 | -769.876 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.175 | 5.353 | 20.583 | 90.00 | 106.65 | 90.00 | -773.804 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.628 | 5.556 | 20.400 | 90.00 | 107.89 | 90.00 | -112857.319 kJ/mol | 2.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.982 | 5.616 | 20.601 | 90.00 | 107.56 | 90.00 | -769.724 eV | 2.45% | 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.