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) | 8.130 | 10.175 | 12.558 | 68.60 | 84.78 | 69.58 | - | - | Download CIF |
| MACE | P-1 (2) | 7.954 | 10.191 | 12.136 | 68.97 | 86.91 | 69.13 | -599.863 eV | 1.22% | Download CIF |
| MACE-OFF | P-1 (2) | 8.070 | 10.004 | 12.415 | 68.72 | 85.74 | 70.76 | -74654.968 kJ/mol | 0.80% | Download CIF |
| UMA Best | P-1 (2) | 8.141 | 10.186 | 12.572 | 68.58 | 84.80 | 69.63 | -596.705 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.965 | 10.320 | 12.122 | 107.05 | 94.29 | 112.30 | -599.866 eV | 9.55% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.434 | 9.860 | 12.367 | 66.65 | 82.39 | 66.46 | -74654.878 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.550 | 10.055 | 12.608 | 67.43 | 82.18 | 66.00 | -596.622 eV | 1.81% | 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.