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) | 7.497 | 11.155 | 18.725 | 90.00 | 90.95 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.399 | 10.985 | 18.542 | 90.00 | 91.33 | 90.00 | -1106.850 eV | 0.67% | Download CIF |
| MACE-OFF | P21 (4) | 7.374 | 10.743 | 18.618 | 90.00 | 90.68 | 90.00 | -114823.788 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21 (4) | 7.438 | 11.073 | 18.585 | 90.00 | 90.92 | 90.00 | -1101.162 eV | 0.38% | Download CIF |
| GAFF+MACE | P21 (4) | 7.400 | 10.696 | 18.767 | 90.00 | 92.77 | 90.00 | -1106.868 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.385 | 10.663 | 18.742 | 90.00 | 91.69 | 90.00 | -114823.760 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21 (4) | 7.466 | 10.906 | 18.706 | 90.00 | 91.98 | 90.00 | -1101.039 eV | 0.55% | 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.