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) | 9.493 | 11.512 | 20.480 | 90.00 | 117.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.368 | 11.361 | 19.824 | 90.00 | 116.67 | 90.00 | -1293.635 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 9.504 | 11.275 | 19.764 | 90.00 | 117.50 | 90.00 | -145098.754 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 9.488 | 11.515 | 20.450 | 90.00 | 117.54 | 90.00 | -1288.280 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.385 | 11.422 | 19.629 | 90.00 | 116.78 | 90.00 | -1293.632 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.519 | 11.260 | 19.873 | 90.00 | 118.29 | 90.00 | -145098.780 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.491 | 11.634 | 20.073 | 90.00 | 117.38 | 90.00 | -1288.138 eV | 0.52% | 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.