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) | 5.524 | 5.572 | 18.132 | 90.00 | 93.52 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.291 | 5.592 | 18.645 | 90.00 | 92.10 | 90.00 | -372.203 eV | 1.37% | Download CIF |
| MACE-OFF | P21 (4) | 5.236 | 5.869 | 17.354 | 90.00 | 92.01 | 90.00 | -61109.614 kJ/mol | 2.62% | Download CIF |
| UMA | P21 (4) | 5.595 | 5.641 | 18.363 | 90.00 | 93.66 | 90.00 | -370.832 eV | 0.64% | Download CIF |
| GAFF+MACE | P21 (4) | 5.238 | 5.612 | 18.879 | 90.00 | 90.35 | 90.00 | -372.370 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.526 | 5.618 | 17.665 | 90.00 | 95.12 | 90.00 | -61329.512 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA Best | P21 (4) | 5.573 | 5.675 | 18.240 | 90.00 | 93.85 | 90.00 | -370.797 eV | 0.59% | 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.