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) | 10.277 | 18.906 | 12.904 | 90.00 | 115.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.011 | 19.267 | 12.404 | 90.00 | 116.38 | 90.00 | -1477.305 eV | 1.46% | Download CIF |
| MACE-OFF | P21/c (14) | 9.717 | 18.541 | 12.458 | 90.00 | 114.69 | 90.00 | -156483.016 kJ/mol | 1.90% | Download CIF |
| UMA Best | P21/c (14) | 10.110 | 18.899 | 12.782 | 90.00 | 115.25 | 90.00 | -1471.934 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.013 | 19.279 | 12.399 | 90.00 | 116.18 | 90.00 | -1477.328 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.681 | 18.593 | 12.603 | 90.00 | 111.74 | 90.00 | -156482.762 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.987 | 18.740 | 12.871 | 90.00 | 112.33 | 90.00 | -1471.708 eV | 0.97% | 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.