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 | P42/n (86) | 18.409 | 18.409 | 9.432 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P42/n (86) | 18.317 | 18.317 | 9.434 | 90.00 | 90.00 | 90.00 | -2251.133 eV | 0.17% | Download CIF |
| MACE-OFF | P42/n (86) | 17.962 | 17.962 | 9.291 | 90.00 | 90.00 | 90.00 | -281162.487 kJ/mol | 1.06% | Download CIF |
| UMA Best | P42/n (86) | 18.411 | 18.411 | 9.433 | 90.00 | 90.00 | 90.00 | -2233.171 eV | 0.00% | Download CIF |
| GAFF+MACE | P42/n (86) | 18.425 | 18.425 | 9.603 | 90.00 | 90.00 | 90.00 | -2251.269 eV | 0.33% | Download CIF |
| GAFF+MACE-OFF | P42/n (86) | 18.072 | 18.072 | 9.308 | 90.00 | 90.00 | 90.00 | -281162.180 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P42/n (86) | 18.659 | 18.659 | 9.526 | 90.00 | 90.00 | 90.00 | -2231.582 eV | 0.62% | 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.