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 | Pna21 (33) | 26.724 | 10.899 | 9.483 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 25.798 | 10.700 | 9.482 | 90.00 | 90.00 | 90.00 | -1840.427 eV | 0.88% | Download CIF |
| MACE-OFF | Pna21 (33) | 25.960 | 10.558 | 9.237 | 90.00 | 90.00 | 90.00 | -187292.380 kJ/mol | 1.43% | Download CIF |
| UMA Best | Pna21 (33) | 26.722 | 10.898 | 9.482 | 90.00 | 90.00 | 90.00 | -1836.608 eV | 0.00% | Download CIF |
| GAFF+MACE | Pna21 (33) | 27.557 | 10.754 | 9.230 | 90.00 | 90.00 | 90.00 | -1840.012 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 27.288 | 10.492 | 9.043 | 90.00 | 90.00 | 90.00 | -187291.858 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | Pna21 (33) | 27.152 | 10.460 | 9.299 | 90.00 | 90.00 | 90.00 | -1835.990 eV | 1.26% | 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.