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) | 9.208 | 10.962 | 13.224 | 67.05 | 84.53 | 68.75 | - | - | Download CIF |
| MACE | P-1 (2) | 9.103 | 10.641 | 12.850 | 66.60 | 78.48 | 71.46 | -776.410 eV | 2.00% | Download CIF |
| MACE-OFF | P-1 (2) | 9.013 | 10.688 | 12.763 | 66.66 | 84.33 | 68.92 | -75847.025 kJ/mol | 1.42% | Download CIF |
| UMA Best | P-1 (2) | 9.157 | 10.914 | 13.145 | 67.02 | 84.44 | 68.80 | -773.290 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.074 | 10.730 | 12.940 | 65.59 | 85.95 | 71.08 | -776.284 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.068 | 10.717 | 12.840 | 66.02 | 84.74 | 69.81 | -75846.978 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.136 | 10.815 | 13.114 | 66.15 | 84.96 | 70.09 | -773.234 eV | 0.74% | 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.