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) | 14.399 | 12.292 | 17.577 | 90.00 | 92.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.646 | 11.821 | 17.547 | 90.00 | 93.17 | 90.00 | -2137.208 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 14.299 | 12.113 | 17.492 | 90.00 | 93.18 | 90.00 | -263417.612 kJ/mol | 0.48% | Download CIF |
| UMA | P21/c (14) | 14.763 | 12.320 | 17.476 | 90.00 | 92.89 | 90.00 | -2130.279 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.544 | 12.130 | 17.430 | 90.00 | 94.35 | 90.00 | -2135.629 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.128 | 12.263 | 17.540 | 90.00 | 93.99 | 90.00 | -263416.652 kJ/mol | 0.50% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 14.553 | 12.417 | 17.665 | 90.00 | 92.90 | 90.00 | -2129.020 eV | 0.44% | 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.