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 | P-1 (2) | 9.573 | 11.065 | 12.613 | 109.34 | 96.80 | 111.89 | - | - | Download CIF |
| MACE | P-1 (2) | 9.616 | 10.454 | 11.956 | 105.11 | 97.60 | 111.94 | -735.908 eV | 2.33% | Download CIF |
| MACE-OFF | P-1 (2) | 9.256 | 10.802 | 11.981 | 108.59 | 96.91 | 110.84 | -90215.835 kJ/mol | 1.96% | Download CIF |
| UMA Best | P-1 (2) | 9.506 | 10.993 | 12.453 | 108.90 | 97.05 | 111.65 | -732.532 eV | 0.52% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.552 | 10.351 | 12.082 | 104.89 | 96.98 | 112.15 | -735.921 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.141 | 10.647 | 12.406 | 109.36 | 95.86 | 111.05 | -90215.790 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.352 | 10.777 | 12.625 | 108.03 | 95.92 | 111.95 | -732.580 eV | 1.04% | 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.