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) | 11.423 | 10.685 | 20.131 | 90.00 | 105.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.548 | 10.239 | 20.156 | 90.00 | 107.08 | 90.00 | -1551.525 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 11.094 | 10.504 | 19.824 | 90.00 | 102.98 | 90.00 | -182784.559 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 11.424 | 10.688 | 20.140 | 90.00 | 104.96 | 90.00 | -1544.725 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.542 | 10.242 | 20.120 | 90.00 | 107.18 | 90.00 | -1551.496 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.875 | 10.559 | 19.595 | 90.00 | 101.46 | 90.00 | -182784.724 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.329 | 10.526 | 20.181 | 90.00 | 104.26 | 90.00 | -1544.617 eV | 0.49% | 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.