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) | 7.629 | 7.729 | 20.453 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.438 | 7.488 | 20.195 | 90.00 | 90.00 | 90.00 | -778.641 eV | 1.15% | Download CIF |
| MACE-OFF | P212121 (19) | 7.487 | 7.741 | 19.219 | 90.00 | 90.00 | 90.00 | -93134.809 kJ/mol | 1.34% | Download CIF |
| UMA Best | P212121 (19) | 7.638 | 7.736 | 20.449 | 90.00 | 90.00 | 90.00 | -773.623 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.333 | 7.340 | 20.447 | 90.00 | 90.00 | 90.00 | -778.612 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.190 | 7.467 | 20.333 | 90.00 | 90.00 | 90.00 | -93134.633 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.471 | 7.481 | 20.765 | 90.00 | 90.00 | 90.00 | -773.566 eV | 1.13% | 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.