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) | 6.952 | 13.891 | 19.244 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.741 | 13.655 | 18.725 | 90.00 | 90.00 | 90.00 | -1254.123 eV | 1.24% | Download CIF |
| MACE-OFF | P212121 (19) | 6.678 | 13.668 | 18.592 | 90.00 | 90.00 | 90.00 | -129283.503 kJ/mol | 1.49% | Download CIF |
| UMA Best | P212121 (19) | 6.859 | 13.851 | 19.162 | 90.00 | 90.00 | 90.00 | -1248.154 eV | 0.34% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.741 | 13.649 | 18.725 | 90.00 | 90.00 | 90.00 | -1254.130 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.679 | 13.675 | 18.574 | 90.00 | 90.00 | 90.00 | -129283.497 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.834 | 13.834 | 18.921 | 90.00 | 90.00 | 90.00 | -1248.175 eV | 0.63% | 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.