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) | 8.372 | 12.404 | 10.748 | 90.00 | 101.07 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.204 | 12.252 | 10.597 | 90.00 | 101.65 | 90.00 | -739.912 eV | 0.83% | Download CIF |
| MACE-OFF | P21 (4) | 8.261 | 12.396 | 10.395 | 90.00 | 100.87 | 90.00 | -73999.244 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21 (4) | 8.367 | 12.399 | 10.739 | 90.00 | 101.06 | 90.00 | -737.074 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 8.138 | 12.278 | 10.538 | 90.00 | 101.76 | 90.00 | -739.901 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.221 | 12.456 | 10.367 | 90.00 | 100.74 | 90.00 | -73999.249 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21 (4) | 8.272 | 12.554 | 10.588 | 90.00 | 100.78 | 90.00 | -737.069 eV | 0.68% | 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.