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) | 11.670 | 12.076 | 11.613 | 90.00 | 99.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.466 | 11.952 | 11.515 | 90.00 | 100.86 | 90.00 | -1102.061 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 11.359 | 12.036 | 11.350 | 90.00 | 100.20 | 90.00 | -134967.765 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 11.674 | 12.080 | 11.619 | 90.00 | 99.50 | 90.00 | -1098.515 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.314 | 12.029 | 11.624 | 90.00 | 101.92 | 90.00 | -1102.056 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.229 | 12.120 | 11.403 | 90.00 | 100.58 | 90.00 | -134967.767 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.468 | 12.152 | 11.785 | 90.00 | 100.70 | 90.00 | -1098.484 eV | 0.75% | 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.