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 | P212121 (19) | 7.507 | 7.609 | 61.390 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.239 | 7.324 | 61.942 | 90.00 | 90.00 | 90.00 | -2410.685 eV | 1.37% | Download CIF |
| MACE-OFF | P212121 (19) | 7.376 | 7.456 | 60.177 | 90.00 | 90.00 | 90.00 | -238481.430 kJ/mol | 0.96% | Download CIF |
| UMA Best | P212121 (19) | 7.508 | 7.610 | 61.399 | 90.00 | 90.00 | 90.00 | -2400.937 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.267 | 7.388 | 61.049 | 90.00 | 90.00 | 90.00 | -2410.057 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.376 | 7.529 | 60.846 | 90.00 | 90.00 | 90.00 | -238480.720 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.422 | 7.582 | 61.606 | 90.00 | 90.00 | 90.00 | -2400.035 eV | 0.31% | 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.