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) | 8.401 | 10.213 | 10.714 | 94.78 | 112.84 | 97.01 | - | - | Download CIF |
| MACE | P-1 (2) | 7.935 | 10.135 | 10.600 | 94.27 | 111.66 | 98.37 | -580.267 eV | 1.51% | Download CIF |
| MACE-OFF | P-1 (2) | 8.175 | 9.707 | 10.494 | 81.17 | 69.25 | 85.47 | -66260.519 kJ/mol | 7.98% | Download CIF |
| UMA Best | P-1 (2) | 8.380 | 10.189 | 10.670 | 94.89 | 112.93 | 96.98 | -578.394 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.790 | 10.191 | 10.636 | 81.61 | 68.96 | 82.73 | -580.267 eV | 7.97% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.169 | 9.655 | 10.477 | 82.07 | 69.74 | 86.66 | -66260.533 kJ/mol | 7.87% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.339 | 9.967 | 10.796 | 80.55 | 67.75 | 84.88 | -578.340 eV | 7.27% | 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.