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 | P21 (4) | 7.527 | 6.984 | 8.117 | 90.00 | 112.41 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 7.554 | 7.054 | 8.144 | 90.00 | 112.66 | 90.00 | -230.046 eV | 0.31% | Download CIF |
| MACE-OFF | P21 (4) | 7.087 | 6.975 | 7.867 | 90.00 | 112.98 | 90.00 | -48743.242 kJ/mol | 1.56% | Download CIF |
| UMA | P21 (4) | 7.471 | 7.150 | 8.183 | 90.00 | 113.60 | 90.00 | -230.211 eV | 0.76% | Download CIF |
| GAFF+MACE | P21 (4) | 7.030 | 7.588 | 8.165 | 90.00 | 114.99 | 90.00 | -230.073 eV | 2.88% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.940 | 7.400 | 7.993 | 90.00 | 115.47 | 90.00 | -48742.527 kJ/mol | 2.83% | Download CIF |
| GAFF+UMA | P21 (4) | 7.210 | 7.569 | 8.218 | 90.00 | 115.87 | 90.00 | -230.072 eV | 2.63% | 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.