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) | 8.432 | 10.669 | 28.112 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.064 | 10.183 | 27.023 | 90.00 | 90.00 | 90.00 | -1656.300 eV | 2.13% | Download CIF |
| MACE-OFF | P212121 (19) | 8.179 | 10.515 | 27.567 | 90.00 | 90.00 | 90.00 | -209854.899 kJ/mol | 1.06% | Download CIF |
| UMA Best | P212121 (19) | 8.393 | 10.627 | 27.970 | 90.00 | 90.00 | 90.00 | -1652.239 eV | 0.23% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.221 | 10.266 | 27.079 | 90.00 | 90.00 | 90.00 | -1654.387 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.278 | 10.405 | 27.783 | 90.00 | 90.00 | 90.00 | -209852.513 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.452 | 10.543 | 28.089 | 90.00 | 90.00 | 90.00 | -1649.979 eV | 0.25% | 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.