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) | 9.585 | 28.932 | 7.497 | 90.00 | 102.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.492 | 27.408 | 7.486 | 90.00 | 102.91 | 90.00 | -1262.135 eV | 1.07% | Download CIF |
| MACE-OFF | P21/c (14) | 9.572 | 28.229 | 7.273 | 90.00 | 104.06 | 90.00 | -148141.056 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 9.588 | 28.943 | 7.498 | 90.00 | 102.84 | 90.00 | -1257.551 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.424 | 27.426 | 7.533 | 90.00 | 104.52 | 90.00 | -1262.131 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.584 | 28.080 | 7.276 | 90.00 | 102.69 | 90.00 | -148140.986 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.505 | 28.748 | 7.409 | 90.00 | 102.40 | 90.00 | -1257.417 eV | 0.48% | 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.