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) | 10.196 | 11.779 | 12.640 | 97.29 | 106.15 | 92.30 | - | - | Download CIF |
| MACE | P-1 (2) | 10.296 | 11.787 | 12.687 | 94.67 | 112.41 | 98.07 | -926.430 eV | 1.59% | Download CIF |
| MACE-OFF | P-1 (2) | 10.025 | 11.712 | 12.356 | 100.64 | 105.16 | 91.22 | -115995.385 kJ/mol | 1.25% | Download CIF |
| UMA Best | P-1 (2) | 10.200 | 11.804 | 12.647 | 97.49 | 106.12 | 92.25 | -922.840 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.280 | 11.751 | 12.750 | 94.77 | 112.37 | 98.06 | -926.428 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.974 | 11.659 | 12.496 | 100.63 | 106.40 | 92.54 | -115995.291 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.138 | 11.785 | 12.691 | 99.43 | 107.20 | 92.48 | -922.766 eV | 0.48% | 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.