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 | P1 (1) | 7.089 | 7.950 | 20.857 | 89.21 | 89.84 | 81.02 | - | - | Download CIF |
| MACE | P1 (1) | 7.150 | 7.746 | 20.099 | 88.72 | 88.28 | 80.66 | -762.075 eV | 1.40% | Download CIF |
| MACE-OFF | P1 (1) | 6.961 | 7.822 | 20.728 | 90.17 | 90.37 | 98.81 | -86028.339 kJ/mol | 2.46% | Download CIF |
| UMA | P1 (1) | 7.067 | 7.923 | 20.890 | 90.43 | 90.01 | 99.04 | -758.648 eV | 1.93% | Download CIF |
| GAFF+MACE | P1 (1) | 7.191 | 7.714 | 20.062 | 87.96 | 85.40 | 80.89 | -762.079 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF Best | P1 (1) | 6.878 | 7.775 | 20.749 | 89.30 | 88.00 | 81.81 | -86028.248 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P1 (1) | 6.983 | 7.925 | 20.810 | 90.17 | 91.60 | 99.09 | -758.582 eV | 2.26% | 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.