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) | 24.204 | 12.631 | 18.083 | 90.00 | 90.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 23.945 | 12.676 | 18.061 | 90.00 | 90.06 | 90.00 | -3603.065 eV | 0.26% | Download CIF |
| MACE-OFF | P21/c (14) | 24.024 | 12.488 | 17.892 | 90.00 | 90.06 | 90.00 | -375013.177 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21/c (14) | 24.154 | 12.617 | 18.018 | 90.00 | 90.08 | 90.00 | -3599.667 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 24.055 | 11.598 | 19.925 | 90.00 | 90.02 | 90.00 | -3601.109 eV | 3.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 24.005 | 11.611 | 18.600 | 90.00 | 90.02 | 90.00 | -375012.341 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 24.164 | 11.630 | 19.690 | 90.00 | 90.03 | 90.00 | -3597.400 eV | 2.84% | 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.