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) | 7.110 | 9.428 | 9.765 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 7.110 | 9.428 | 9.765 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P212121 (19) | 6.979 | 9.320 | 9.583 | 90.00 | 90.00 | 90.00 | -49722.830 kJ/mol | 0.81% | Download CIF |
| UMA | P212121 (19) | 7.114 | 9.406 | 9.720 | 90.00 | 90.00 | 90.00 | -449.755 eV | 0.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.110 | 9.428 | 9.765 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.066 | 9.021 | 9.798 | 90.00 | 90.00 | 90.00 | -49722.736 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.105 | 9.397 | 9.583 | 90.00 | 90.00 | 90.00 | -449.668 eV | 0.38% | 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.