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) | 3.958 | 6.715 | 10.090 | 104.90 | 90.80 | 105.00 | - | - | Download CIF |
| MACE | P-1 (2) | 3.888 | 5.182 | 13.234 | 86.64 | 84.26 | 86.82 | -140.631 eV | 13.27% | Download CIF |
| MACE-OFF | P-1 (2) | 3.417 | 6.929 | 9.111 | 74.40 | 82.90 | 78.73 | -25221.909 kJ/mol | 10.41% | Download CIF |
| UMA | P-1 (2) | 3.990 | 6.762 | 10.189 | 104.86 | 91.03 | 104.82 | -159.153 eV | 0.46% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.983 | 7.186 | 9.908 | 78.00 | 89.55 | 76.50 | -160.121 eV | 6.82% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.725 | 6.573 | 9.880 | 76.46 | 89.10 | 77.15 | -25292.286 kJ/mol | 7.05% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 3.973 | 6.742 | 10.166 | 104.97 | 90.91 | 104.89 | -159.141 eV | 0.28% | 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.