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 | Pbca (61) | 8.181 | 28.346 | 21.701 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.313 | 27.729 | 21.424 | 90.00 | 90.00 | 90.00 | -3507.950 eV | 0.85% | Download CIF |
| MACE-OFF | Pbca (61) | 8.110 | 28.175 | 21.158 | 90.00 | 90.00 | 90.00 | -357476.801 kJ/mol | 0.66% | Download CIF |
| UMA Best | Pbca (61) | 8.183 | 28.352 | 21.706 | 90.00 | 90.00 | 90.00 | -3499.592 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.218 | 28.477 | 21.764 | 90.00 | 90.00 | 90.00 | -3507.296 eV | 0.20% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.101 | 28.666 | 21.249 | 90.00 | 90.00 | 90.00 | -357476.463 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.206 | 28.380 | 21.803 | 90.00 | 90.00 | 90.00 | -3499.462 eV | 0.15% | 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.