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) | 9.293 | 8.065 | 11.846 | 90.00 | 92.98 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.198 | 7.701 | 11.769 | 90.00 | 91.86 | 90.00 | -597.774 eV | 1.14% | Download CIF |
| MACE-OFF | P21 (4) | 9.135 | 7.836 | 11.800 | 90.00 | 92.94 | 90.00 | -67680.442 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21 (4) | 9.299 | 8.067 | 11.854 | 90.00 | 92.98 | 90.00 | -594.800 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 9.233 | 7.665 | 11.760 | 90.00 | 91.85 | 90.00 | -597.768 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.287 | 7.824 | 11.644 | 90.00 | 93.09 | 90.00 | -67680.396 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21 (4) | 9.457 | 7.961 | 11.688 | 90.00 | 93.08 | 90.00 | -594.758 eV | 0.74% | 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.