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 (4) | 11.747 | 12.144 | 13.116 | 90.00 | 104.87 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.724 | 11.809 | 12.868 | 90.00 | 106.91 | 90.00 | -1167.424 eV | 1.00% | Download CIF |
| MACE-OFF | P21 (4) | 11.597 | 11.935 | 12.942 | 90.00 | 105.18 | 90.00 | -141153.441 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21 (4) | 11.752 | 12.149 | 13.121 | 90.00 | 104.88 | 90.00 | -1164.689 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 11.620 | 11.749 | 13.133 | 90.00 | 106.91 | 90.00 | -1167.227 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.324 | 12.026 | 13.184 | 90.00 | 105.63 | 90.00 | -141153.354 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21 (4) | 11.532 | 12.135 | 13.362 | 90.00 | 105.53 | 90.00 | -1164.641 eV | 0.69% | 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.