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 | P61 (169) | 12.541 | 12.541 | 29.532 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P61 (169) | 12.364 | 12.364 | 29.446 | 90.00 | 90.00 | 120.00 | -2663.371 eV | 0.52% | Download CIF |
| MACE-OFF | P61 (169) | 12.366 | 12.366 | 29.197 | 90.00 | 90.00 | 120.00 | -293691.825 kJ/mol | 0.65% | Download CIF |
| UMA Best | P61 (169) | 12.543 | 12.543 | 29.539 | 90.00 | 90.00 | 120.00 | -2655.074 eV | 0.01% | Download CIF |
| GAFF+MACE | P61 (169) | 12.162 | 12.162 | 29.403 | 90.00 | 90.00 | 120.00 | -2664.291 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P61 (169) | 12.361 | 12.361 | 29.356 | 90.00 | 90.00 | 120.00 | -293691.754 kJ/mol | 0.58% | Download CIF |
| GAFF+UMA | P61 (169) | 12.522 | 12.522 | 29.738 | 90.00 | 90.00 | 120.00 | -2654.917 eV | 0.17% | 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.