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 | P212121 (19) | 7.369 | 7.566 | 26.098 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.768 | 7.692 | 25.747 | 90.00 | 90.00 | 90.00 | -961.693 eV | 1.86% | Download CIF |
| MACE-OFF | P212121 (19) | 7.266 | 8.433 | 23.094 | 90.00 | 90.00 | 90.00 | -121030.244 kJ/mol | 4.06% | Download CIF |
| UMA | P212121 (19) | 6.986 | 7.433 | 26.260 | 90.00 | 90.00 | 90.00 | -959.432 eV | 1.26% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.535 | 8.011 | 25.720 | 90.00 | 90.00 | 90.00 | -961.862 eV | 3.11% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.995 | 7.378 | 25.858 | 90.00 | 90.00 | 90.00 | -121962.804 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 7.142 | 7.487 | 26.247 | 90.00 | 90.00 | 90.00 | -959.329 eV | 0.78% | 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.