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) | 7.115 | 8.203 | 10.068 | 66.72 | 89.05 | 77.89 | - | - | Download CIF |
| MACE | P-1 (2) | 6.667 | 8.183 | 10.183 | 66.40 | 82.33 | 81.36 | -349.551 eV | 2.25% | Download CIF |
| MACE-OFF | P-1 (2) | 7.064 | 8.130 | 9.972 | 66.74 | 88.92 | 77.82 | -47310.082 kJ/mol | 0.45% | Download CIF |
| UMA Best | P-1 (2) | 7.126 | 8.214 | 10.081 | 66.70 | 89.00 | 77.85 | -347.825 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.615 | 8.291 | 10.102 | 67.52 | 80.89 | 81.20 | -349.556 eV | 2.54% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.997 | 8.138 | 10.023 | 66.13 | 80.52 | 77.60 | -47310.062 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.022 | 8.554 | 10.131 | 65.54 | 79.89 | 77.97 | -347.792 eV | 2.00% | 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.