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) | 7.203 | 8.278 | 10.121 | 66.71 | 89.61 | 79.45 | - | - | Download CIF |
| MACE | P-1 (2) | 6.695 | 8.175 | 10.171 | 66.49 | 82.49 | 81.86 | -349.549 eV | 2.37% | Download CIF |
| MACE-OFF | P-1 (2) | 7.098 | 8.105 | 9.944 | 66.78 | 89.12 | 78.54 | -47310.080 kJ/mol | 1.02% | Download CIF |
| UMA Best | P-1 (2) | 7.215 | 8.287 | 10.134 | 66.72 | 89.60 | 79.37 | -347.827 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.615 | 8.291 | 10.099 | 67.55 | 80.89 | 81.21 | -349.556 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.997 | 8.138 | 10.024 | 66.13 | 80.52 | 77.60 | -47310.062 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.019 | 8.556 | 10.128 | 65.58 | 79.83 | 77.94 | -347.790 eV | 2.15% | 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.