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) | 10.976 | 7.135 | 22.514 | 90.00 | 118.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.907 | 7.017 | 22.319 | 90.00 | 118.04 | 90.00 | -1036.713 eV | 0.59% | Download CIF |
| MACE-OFF | P21/c (14) | 10.560 | 6.859 | 21.819 | 90.00 | 116.98 | 90.00 | -110535.976 kJ/mol | 1.95% | Download CIF |
| UMA Best | P21/c (14) | 10.961 | 7.130 | 22.498 | 90.00 | 118.72 | 90.00 | -1028.395 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.722 | 7.110 | 21.530 | 90.00 | 115.82 | 90.00 | -1036.681 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.569 | 7.033 | 21.541 | 90.00 | 119.07 | 90.00 | -110535.970 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.779 | 7.257 | 21.734 | 90.00 | 118.65 | 90.00 | -1028.337 eV | 1.17% | 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.