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 | C2/c (15) | 10.730 | 11.989 | 10.811 | 90.00 | 114.09 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 10.682 | 11.721 | 10.144 | 90.00 | 112.80 | 90.00 | -804.635 eV | 1.59% | Download CIF |
| MACE-OFF Best | C2/c (15) | 10.562 | 11.891 | 10.594 | 90.00 | 112.91 | 90.00 | -102675.141 kJ/mol | 0.84% | Download CIF |
| UMA | C2/c (15) | 10.956 | 12.108 | 11.072 | 90.00 | 114.80 | 90.00 | -799.762 eV | 0.98% | Download CIF |
| GAFF+MACE | C2/c (15) | 10.584 | 11.430 | 11.064 | 90.00 | 113.26 | 90.00 | -804.093 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 11.048 | 11.028 | 12.206 | 90.00 | 115.05 | 90.00 | -102673.344 kJ/mol | 4.07% | Download CIF |
| GAFF+UMA | C2/c (15) | 10.850 | 11.890 | 11.207 | 90.00 | 112.32 | 90.00 | -799.668 eV | 1.10% | 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.