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) | 8.480 | 16.170 | 14.567 | 90.00 | 125.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.985 | 16.188 | 14.292 | 90.00 | 119.17 | 90.00 | -1085.412 eV | 1.85% | Download CIF |
| MACE-OFF | P21/c (14) | 8.377 | 15.942 | 14.597 | 90.00 | 124.77 | 90.00 | -122310.365 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21/c (14) | 8.483 | 16.178 | 14.571 | 90.00 | 125.06 | 90.00 | -1079.632 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.753 | 13.317 | 14.448 | 90.00 | 114.31 | 90.00 | -1086.114 eV | 4.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.267 | 13.305 | 14.547 | 90.00 | 116.83 | 90.00 | -122309.866 kJ/mol | 5.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.257 | 13.630 | 14.619 | 90.00 | 116.62 | 90.00 | -1079.178 eV | 4.99% | 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.