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) | 6.515 | 7.610 | 29.418 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.471 | 7.222 | 29.351 | 90.00 | 90.00 | 90.00 | -967.371 eV | 1.00% | Download CIF |
| MACE-OFF | P212121 (19) | 6.320 | 7.544 | 29.216 | 90.00 | 90.00 | 90.00 | -128307.032 kJ/mol | 0.76% | Download CIF |
| UMA Best | P212121 (19) | 6.516 | 7.612 | 29.431 | 90.00 | 90.00 | 90.00 | -964.935 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.474 | 7.181 | 29.421 | 90.00 | 90.00 | 90.00 | -967.406 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.293 | 7.572 | 29.278 | 90.00 | 90.00 | 90.00 | -128307.034 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.533 | 7.549 | 29.573 | 90.00 | 90.00 | 90.00 | -964.906 eV | 0.27% | 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.