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) | 7.567 | 10.377 | 35.890 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.549 | 10.196 | 34.973 | 90.00 | 90.00 | 90.00 | -1952.060 eV | 0.76% | Download CIF |
| MACE-OFF | P212121 (19) | 7.362 | 10.049 | 35.159 | 90.00 | 90.00 | 90.00 | -190239.556 kJ/mol | 1.32% | Download CIF |
| UMA Best | P212121 (19) | 7.514 | 10.298 | 35.885 | 90.00 | 90.00 | 90.00 | -1946.867 eV | 0.24% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.518 | 10.248 | 35.113 | 90.00 | 90.00 | 90.00 | -1951.696 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.385 | 10.119 | 35.362 | 90.00 | 90.00 | 90.00 | -190239.345 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.512 | 10.263 | 35.578 | 90.00 | 90.00 | 90.00 | -1946.871 eV | 0.45% | 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.