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) | 10.533 | 12.756 | 10.659 | 90.00 | 117.04 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.043 | 12.486 | 10.082 | 90.00 | 117.83 | 90.00 | -821.239 eV | 2.10% | Download CIF |
| MACE-OFF | P21 (4) | 10.176 | 12.437 | 10.424 | 90.00 | 118.31 | 90.00 | -90742.597 kJ/mol | 1.47% | Download CIF |
| UMA Best | P21 (4) | 10.498 | 12.681 | 10.500 | 90.00 | 117.84 | 90.00 | -817.433 eV | 0.48% | Download CIF |
| GAFF+MACE | P21 (4) | 9.926 | 11.968 | 10.524 | 90.00 | 117.50 | 90.00 | -821.232 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.268 | 11.750 | 10.644 | 90.00 | 118.60 | 90.00 | -90742.718 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P21 (4) | 10.504 | 11.910 | 10.855 | 90.00 | 118.74 | 90.00 | -817.473 eV | 1.61% | 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.