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 | Pccn (56) | 7.437 | 12.553 | 11.986 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 9.905 | 10.674 | 11.079 | 90.00 | 90.00 | 90.00 | -759.377 eV | 9.29% | Download CIF |
| MACE-OFF | Pccn (56) | 7.986 | 11.614 | 12.006 | 90.00 | 90.00 | 90.00 | -115028.391 kJ/mol | 2.50% | Download CIF |
| UMA Best | Pccn (56) | 7.565 | 12.555 | 11.884 | 90.00 | 90.00 | 90.00 | -757.270 eV | 0.43% | Download CIF |
| GAFF+MACE | Pccn (56) | 9.912 | 10.669 | 11.078 | 90.00 | 90.00 | 90.00 | -759.378 eV | 9.31% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 7.987 | 11.613 | 12.006 | 90.00 | 90.00 | 90.00 | -115028.392 kJ/mol | 2.51% | Download CIF |
| GAFF+UMA | Pccn (56) | 7.836 | 12.265 | 11.823 | 90.00 | 90.00 | 90.00 | -757.306 eV | 1.50% | 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.