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) | 9.795 | 10.761 | 14.541 | 79.89 | 77.26 | 72.18 | - | - | Download CIF |
| MACE Best | P1 (1) | 9.795 | 10.761 | 14.541 | 79.89 | 77.26 | 72.18 | - | 0.00% | Download CIF |
| MACE-OFF | P1 (1) | 9.617 | 10.449 | 14.172 | 80.62 | 76.96 | 71.79 | -104006.677 kJ/mol | 1.34% | Download CIF |
| UMA | P1 (1) | 9.799 | 10.749 | 14.528 | 79.97 | 77.27 | 72.16 | -925.916 eV | 0.05% | Download CIF |
| GAFF+MACE | P1 (1) | 9.795 | 10.761 | 14.541 | 79.89 | 77.26 | 72.18 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 9.652 | 10.255 | 14.087 | 79.60 | 77.15 | 72.81 | -104006.723 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P1 (1) | 9.812 | 10.439 | 14.245 | 80.21 | 77.83 | 73.18 | -925.837 eV | 1.04% | 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.