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) | 7.477 | 21.946 | 6.783 | 90.00 | 102.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.886 | 21.721 | 6.928 | 90.00 | 102.52 | 90.00 | -725.916 eV | 1.85% | Download CIF |
| MACE-OFF | P21/c (14) | 7.315 | 22.153 | 6.618 | 90.00 | 104.02 | 90.00 | -85239.189 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 7.481 | 21.959 | 6.785 | 90.00 | 102.50 | 90.00 | -724.506 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.809 | 22.013 | 6.916 | 90.00 | 100.97 | 90.00 | -725.914 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.279 | 22.217 | 6.610 | 90.00 | 103.95 | 90.00 | -85239.191 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.373 | 21.902 | 6.753 | 90.00 | 102.78 | 90.00 | -724.508 eV | 0.37% | 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.