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) | 10.842 | 10.152 | 11.365 | 90.00 | 91.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.472 | 9.961 | 10.561 | 90.00 | 91.36 | 90.00 | -865.289 eV | 2.09% | Download CIF |
| MACE-OFF | P21/c (14) | 10.586 | 9.999 | 11.008 | 90.00 | 91.53 | 90.00 | -81307.450 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 10.811 | 10.152 | 11.312 | 90.00 | 91.89 | 90.00 | -859.756 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.481 | 10.176 | 10.410 | 90.00 | 92.04 | 90.00 | -865.173 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.587 | 10.295 | 10.775 | 90.00 | 91.47 | 90.00 | -81307.325 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.797 | 10.354 | 11.105 | 90.00 | 91.35 | 90.00 | -859.645 eV | 0.81% | 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.