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) | 8.277 | 8.811 | 8.944 | 108.10 | 113.26 | 95.19 | - | - | Download CIF |
| MACE | P-1 (2) | 7.818 | 8.562 | 8.905 | 109.55 | 112.91 | 95.21 | -347.903 eV | 1.64% | Download CIF |
| MACE-OFF | P-1 (2) | 7.776 | 8.649 | 8.876 | 112.21 | 112.60 | 91.82 | -52483.810 kJ/mol | 2.20% | Download CIF |
| UMA Best | P-1 (2) | 8.209 | 8.752 | 8.889 | 108.25 | 113.22 | 94.98 | -346.125 eV | 0.39% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.347 | 8.967 | 9.034 | 63.96 | 67.85 | 87.52 | -348.048 eV | 11.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.819 | 8.643 | 8.821 | 112.57 | 111.81 | 92.64 | -52483.793 kJ/mol | 2.25% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.178 | 8.810 | 8.884 | 110.05 | 112.32 | 94.81 | -346.099 eV | 0.61% | 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.