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) | 11.448 | 17.695 | 9.694 | 90.00 | 108.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.564 | 17.583 | 8.605 | 90.00 | 105.62 | 90.00 | -1223.138 eV | 2.42% | Download CIF |
| MACE-OFF | P21/c (14) | 11.387 | 17.581 | 9.615 | 90.00 | 108.16 | 90.00 | -133166.462 kJ/mol | 0.37% | Download CIF |
| UMA Best | P21/c (14) | 11.450 | 17.700 | 9.697 | 90.00 | 108.57 | 90.00 | -1218.338 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.562 | 17.619 | 8.596 | 90.00 | 105.56 | 90.00 | -1223.136 eV | 2.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.664 | 17.799 | 8.984 | 90.00 | 105.22 | 90.00 | -133166.620 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.758 | 18.224 | 9.171 | 90.00 | 105.70 | 90.00 | -1218.182 eV | 2.11% | 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.