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) | 6.978 | 12.835 | 25.768 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.831 | 12.718 | 25.167 | 90.00 | 90.00 | 90.00 | -1485.291 eV | 0.89% | Download CIF |
| MACE-OFF | P212121 (19) | 6.761 | 12.654 | 24.992 | 90.00 | 90.00 | 90.00 | -160087.086 kJ/mol | 1.26% | Download CIF |
| UMA Best | P212121 (19) | 6.938 | 12.863 | 25.519 | 90.00 | 90.00 | 90.00 | -1481.798 eV | 0.29% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.638 | 12.652 | 25.322 | 90.00 | 90.00 | 90.00 | -1485.346 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.665 | 12.541 | 25.359 | 90.00 | 90.00 | 90.00 | -160086.956 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.833 | 12.518 | 25.831 | 90.00 | 90.00 | 90.00 | -1481.680 eV | 0.80% | 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.