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) | 5.894 | 21.236 | 13.324 | 90.00 | 114.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.988 | 20.419 | 13.288 | 90.00 | 113.06 | 90.00 | -1046.823 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 5.746 | 21.185 | 12.897 | 90.00 | 115.07 | 90.00 | -104350.264 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 5.892 | 21.300 | 13.324 | 90.00 | 115.02 | 90.00 | -1043.971 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.950 | 20.091 | 13.479 | 90.00 | 112.42 | 90.00 | -1046.861 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.683 | 20.323 | 13.331 | 90.00 | 115.01 | 90.00 | -104350.270 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.884 | 20.413 | 13.741 | 90.00 | 114.88 | 90.00 | -1043.783 eV | 1.21% | 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.