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) | 7.980 | 13.545 | 17.100 | 90.00 | 115.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.992 | 13.455 | 16.643 | 90.00 | 117.82 | 90.00 | -1069.266 eV | 0.75% | Download CIF |
| MACE-OFF | P21/c (14) | 7.974 | 13.373 | 16.727 | 90.00 | 116.50 | 90.00 | -156557.649 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21/c (14) | 7.981 | 13.550 | 17.103 | 90.00 | 115.98 | 90.00 | -1062.897 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.999 | 13.431 | 16.586 | 90.00 | 117.55 | 90.00 | -1069.272 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.937 | 13.275 | 16.637 | 90.00 | 115.60 | 90.00 | -156557.542 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.065 | 13.389 | 17.148 | 90.00 | 115.74 | 90.00 | -1062.692 eV | 0.44% | 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.