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) | 10.802 | 10.807 | 10.881 | 80.74 | 67.36 | 69.47 | - | - | Download CIF |
| MACE | P-1 (2) | 10.500 | 10.585 | 10.755 | 68.26 | 80.13 | 67.94 | -701.591 eV | 3.48% | Download CIF |
| MACE-OFF | P-1 (2) | 10.514 | 10.547 | 10.643 | 68.62 | 67.47 | 80.34 | -81945.745 kJ/mol | 3.35% | Download CIF |
| UMA Best | P-1 (2) | 10.748 | 10.772 | 10.828 | 80.58 | 67.36 | 69.38 | -698.063 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.462 | 10.523 | 10.781 | 66.55 | 79.79 | 70.17 | -701.626 eV | 3.65% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.512 | 10.534 | 10.558 | 67.71 | 80.02 | 69.03 | -81945.742 kJ/mol | 3.78% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.633 | 10.749 | 10.755 | 80.40 | 66.81 | 69.95 | -698.015 eV | 0.67% | 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.