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) | 12.354 | 5.501 | 13.514 | 90.00 | 110.28 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.267 | 5.232 | 13.298 | 90.00 | 109.74 | 90.00 | -553.583 eV | 1.25% | Download CIF |
| MACE-OFF | P21 (4) | 11.932 | 5.375 | 12.933 | 90.00 | 109.84 | 90.00 | -69581.518 kJ/mol | 1.71% | Download CIF |
| UMA Best | P21 (4) | 12.295 | 5.439 | 13.402 | 90.00 | 110.40 | 90.00 | -551.691 eV | 0.42% | Download CIF |
| GAFF+MACE | P21 (4) | 12.586 | 5.233 | 13.037 | 90.00 | 110.47 | 90.00 | -553.332 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.016 | 5.396 | 12.919 | 90.00 | 110.70 | 90.00 | -69581.513 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21 (4) | 12.201 | 5.466 | 13.218 | 90.00 | 111.27 | 90.00 | -551.656 eV | 0.77% | 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.