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 | P-1 (2) | 4.182 | 11.528 | 11.773 | 60.98 | 88.62 | 82.22 | - | - | Download CIF |
| MACE | P-1 (2) | 4.665 | 12.817 | 12.843 | 61.28 | 84.90 | 86.20 | -249.522 eV | 6.04% | Download CIF |
| MACE-OFF | P-1 (2) | 4.323 | 9.790 | 10.831 | 115.59 | 94.04 | 100.70 | -48988.080 kJ/mol | 11.68% | Download CIF |
| UMA | P-1 (2) | 4.176 | 11.501 | 11.667 | 61.17 | 87.80 | 80.80 | -331.201 eV | 0.44% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.923 | 9.868 | 11.056 | 113.32 | 95.53 | 104.39 | -333.190 eV | 13.91% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.213 | 10.837 | 11.453 | 113.80 | 98.98 | 100.75 | -49269.396 kJ/mol | 9.14% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 4.144 | 11.516 | 11.739 | 61.17 | 88.03 | 80.99 | -331.153 eV | 0.40% | 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.