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 | P1 (1) | 5.648 | 9.899 | 22.479 | 86.95 | 82.80 | 89.99 | - | - | Download CIF |
| MACE | C2 (5) | 41.180 | 5.603 | 9.832 | 90.00 | 94.30 | 90.00 | -1545.302 eV | 122.81% | Download CIF |
| MACE-OFF | C2 (5) | 44.157 | 5.424 | 9.692 | 90.00 | 93.02 | 90.00 | -178938.490 kJ/mol | 131.88% | Download CIF |
| UMA | C2 (5) | 44.513 | 5.618 | 9.905 | 90.00 | 92.79 | 90.00 | -1539.710 eV | 132.43% | Download CIF |
| GAFF+MACE | C2 (5) | 41.606 | 5.578 | 9.833 | 90.00 | 94.58 | 90.00 | -772.632 eV | 124.13% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.399 | 9.772 | 22.017 | 94.02 | 97.04 | 90.00 | -89469.300 kJ/mol | 3.27% | Download CIF |
| GAFF+UMA Best | P1 (1) | 5.558 | 9.985 | 22.219 | 86.60 | 82.82 | 90.00 | -769.885 eV | 0.64% | 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.