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) | 14.381 | 14.649 | 26.969 | 90.00 | 119.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.607 | 14.842 | 26.835 | 90.00 | 120.66 | 90.00 | -3432.435 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 14.222 | 14.510 | 26.806 | 90.00 | 119.41 | 90.00 | -379508.282 kJ/mol | 0.47% | Download CIF |
| UMA Best | P21/c (14) | 14.383 | 14.652 | 26.975 | 90.00 | 119.11 | 90.00 | -3424.613 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.675 | 15.045 | 26.838 | 90.00 | 120.38 | 90.00 | -3433.348 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.095 | 14.361 | 26.677 | 90.00 | 118.32 | 90.00 | -379508.516 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.343 | 14.573 | 27.156 | 90.00 | 118.69 | 90.00 | -3424.238 eV | 0.28% | 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.