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) | 9.211 | 10.365 | 12.984 | 74.03 | 84.15 | 67.52 | - | - | Download CIF |
| MACE | P-1 (2) | 9.027 | 10.353 | 12.911 | 74.16 | 83.97 | 67.85 | -755.373 eV | 0.51% | Download CIF |
| MACE-OFF | P-1 (2) | 9.182 | 9.984 | 12.955 | 75.13 | 85.25 | 68.18 | -82978.967 kJ/mol | 0.97% | Download CIF |
| UMA Best | P-1 (2) | 9.220 | 10.375 | 13.003 | 74.04 | 84.16 | 67.50 | -755.864 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.833 | 10.498 | 12.807 | 74.89 | 82.17 | 68.24 | -755.405 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.183 | 10.017 | 12.841 | 74.29 | 84.29 | 67.91 | -82978.970 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.004 | 10.837 | 12.953 | 72.26 | 80.91 | 66.30 | -755.812 eV | 1.75% | 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.