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) | 12.597 | 13.613 | 11.277 | 90.00 | 90.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.526 | 13.830 | 11.479 | 90.00 | 90.18 | 90.00 | -1231.706 eV | 0.67% | Download CIF |
| MACE-OFF | P21/c (14) | 12.351 | 13.098 | 11.421 | 90.00 | 90.37 | 90.00 | -192208.206 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 12.603 | 13.614 | 11.283 | 90.00 | 90.05 | 90.00 | -1229.025 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.366 | 13.848 | 11.626 | 90.00 | 90.12 | 90.00 | -1231.664 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.327 | 13.123 | 11.482 | 90.00 | 90.19 | 90.00 | -192208.091 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.569 | 13.794 | 11.482 | 90.00 | 90.14 | 90.00 | -1228.835 eV | 0.57% | 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.