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) | 9.248 | 10.596 | 11.804 | 91.00 | 109.89 | 103.20 | - | - | Download CIF |
| MACE | P-1 (2) | 9.044 | 10.306 | 11.758 | 90.23 | 110.08 | 102.99 | -673.580 eV | 1.00% | Download CIF |
| MACE-OFF | P-1 (2) | 9.025 | 10.108 | 11.541 | 92.91 | 110.26 | 101.69 | -70879.504 kJ/mol | 1.89% | Download CIF |
| UMA Best | P-1 (2) | 9.201 | 10.502 | 11.757 | 91.38 | 109.88 | 102.94 | -671.226 eV | 0.36% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.266 | 10.733 | 11.763 | 73.27 | 70.67 | 68.07 | -673.611 eV | 8.83% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.122 | 10.794 | 11.834 | 89.78 | 67.95 | 66.74 | -70879.291 kJ/mol | 7.95% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.327 | 10.974 | 12.028 | 89.51 | 67.50 | 66.83 | -670.958 eV | 8.48% | 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.