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 | P212121 (19) | 6.111 | 10.533 | 14.585 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.036 | 10.528 | 14.362 | 90.00 | 90.00 | 90.00 | -664.021 eV | 0.47% | Download CIF |
| MACE-OFF | P212121 (19) | 6.000 | 10.308 | 14.343 | 90.00 | 90.00 | 90.00 | -93218.288 kJ/mol | 0.94% | Download CIF |
| UMA Best | P212121 (19) | 6.075 | 10.471 | 14.564 | 90.00 | 90.00 | 90.00 | -662.285 eV | 0.22% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.477 | 8.984 | 15.579 | 90.00 | 90.00 | 90.00 | -664.014 eV | 4.59% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.225 | 9.283 | 15.021 | 90.00 | 90.00 | 90.00 | -93218.043 kJ/mol | 2.79% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.082 | 10.142 | 14.904 | 90.00 | 90.00 | 90.00 | -662.202 eV | 1.06% | 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.