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) | 8.665 | 14.780 | 11.615 | 90.00 | 113.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.804 | 14.592 | 11.241 | 90.00 | 112.63 | 90.00 | -932.190 eV | 1.10% | Download CIF |
| MACE-OFF | P21/c (14) | 7.920 | 14.932 | 11.494 | 90.00 | 113.27 | 90.00 | -105144.384 kJ/mol | 1.80% | Download CIF |
| UMA Best | P21/c (14) | 8.653 | 14.792 | 11.568 | 90.00 | 113.39 | 90.00 | -930.515 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.691 | 14.342 | 11.168 | 90.00 | 105.66 | 90.00 | -932.169 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.853 | 15.150 | 11.475 | 90.00 | 108.67 | 90.00 | -105144.139 kJ/mol | 2.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.285 | 15.002 | 11.450 | 90.00 | 107.64 | 90.00 | -930.353 eV | 1.76% | 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.