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 | P21/c (14) | 7.322 | 29.401 | 14.241 | 90.00 | 91.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.840 | 29.538 | 13.553 | 90.00 | 91.32 | 90.00 | -2083.671 eV | 2.08% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.321 | 29.404 | 14.240 | 90.00 | 91.11 | 90.00 | -265107.795 kJ/mol | 0.01% | Download CIF |
| UMA | P21/c (14) | 7.344 | 29.514 | 14.291 | 90.00 | 91.11 | 90.00 | -2070.461 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.947 | 29.339 | 13.407 | 90.00 | 91.40 | 90.00 | -2083.980 eV | 2.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.293 | 29.105 | 14.121 | 90.00 | 91.01 | 90.00 | -265107.691 kJ/mol | 0.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.482 | 29.362 | 14.147 | 90.00 | 90.94 | 90.00 | -2069.998 eV | 0.51% | 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.