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 | Pnma (62) | 10.406 | 5.879 | 9.495 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 10.770 | 5.787 | 9.572 | 90.00 | 90.00 | 90.00 | -355.913 eV | 0.98% | Download CIF |
| MACE-OFF | Pnma (62) | 10.534 | 5.659 | 9.352 | 90.00 | 90.00 | 90.00 | -66482.046 kJ/mol | 1.08% | Download CIF |
| UMA Best | Pnma (62) | 10.291 | 5.866 | 9.646 | 90.00 | 90.00 | 90.00 | -354.495 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.749 | 10.808 | 11.074 | 90.00 | 120.03 | 90.00 | -355.914 eV | 26.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.686 | 10.325 | 10.071 | 90.00 | 118.24 | 90.00 | -66482.057 kJ/mol | 23.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.847 | 10.295 | 11.274 | 90.00 | 120.83 | 90.00 | -354.493 eV | 25.80% | 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.