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 | P21 (4) | 9.767 | 13.298 | 13.272 | 90.00 | 102.99 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.525 | 13.447 | 12.623 | 90.00 | 102.57 | 90.00 | -1106.221 eV | 1.45% | Download CIF |
| MACE-OFF | P21 (4) | 9.659 | 13.246 | 12.717 | 90.00 | 103.82 | 90.00 | -140467.141 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21 (4) | 9.698 | 13.462 | 13.352 | 90.00 | 102.99 | 90.00 | -1101.835 eV | 0.42% | Download CIF |
| GAFF+MACE | P21 (4) | 9.450 | 13.555 | 12.584 | 90.00 | 102.04 | 90.00 | -1106.247 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.687 | 13.230 | 12.627 | 90.00 | 104.05 | 90.00 | -140467.030 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21 (4) | 9.672 | 13.474 | 13.396 | 90.00 | 103.83 | 90.00 | -1101.675 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.