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) | 8.635 | 14.476 | 11.912 | 90.00 | 124.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.798 | 13.743 | 12.087 | 90.00 | 121.04 | 90.00 | -797.265 eV | 1.69% | Download CIF |
| MACE-OFF | P21/c (14) | 8.777 | 14.539 | 11.399 | 90.00 | 125.70 | 90.00 | -99285.189 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 8.659 | 14.494 | 11.937 | 90.00 | 124.28 | 90.00 | -797.263 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.791 | 13.777 | 12.091 | 90.00 | 121.17 | 90.00 | -797.264 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.695 | 14.516 | 11.660 | 90.00 | 126.28 | 90.00 | -99285.116 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.716 | 14.578 | 11.878 | 90.00 | 124.53 | 90.00 | -797.221 eV | 0.36% | 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.