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) | 9.769 | 22.121 | 9.798 | 90.00 | 115.49 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.542 | 21.271 | 9.870 | 90.00 | 116.54 | 90.00 | -1226.561 eV | 1.25% | Download CIF |
| MACE-OFF | P21 (4) | 9.482 | 21.206 | 9.734 | 90.00 | 115.69 | 90.00 | -128733.995 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21 (4) | 9.724 | 21.760 | 9.767 | 90.00 | 115.45 | 90.00 | -1219.797 eV | 0.41% | Download CIF |
| GAFF+MACE | P21 (4) | 9.496 | 21.232 | 9.807 | 90.00 | 116.52 | 90.00 | -1226.597 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.426 | 21.180 | 9.737 | 90.00 | 115.98 | 90.00 | -128733.941 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21 (4) | 9.585 | 21.389 | 9.795 | 90.00 | 115.60 | 90.00 | -1219.480 eV | 0.88% | 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.