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) | 6.810 | 7.207 | 7.793 | 67.39 | 73.82 | 79.93 | - | - | Download CIF |
| MACE | P-1 (2) | 6.846 | 7.007 | 7.542 | 68.14 | 74.85 | 80.99 | -229.287 eV | 1.35% | Download CIF |
| MACE-OFF | P-1 (2) | 6.746 | 6.790 | 7.471 | 67.11 | 75.19 | 78.44 | -19880.026 kJ/mol | 2.10% | Download CIF |
| UMA Best | P-1 (2) | 6.818 | 7.162 | 7.740 | 67.53 | 74.20 | 79.88 | -228.338 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.127 | 7.159 | 7.322 | 67.54 | 79.87 | 69.50 | -229.096 eV | 3.43% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.870 | 7.024 | 7.143 | 69.82 | 79.62 | 69.28 | -19879.939 kJ/mol | 3.71% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.063 | 7.191 | 7.293 | 68.32 | 80.20 | 70.10 | -228.269 eV | 3.31% | 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.