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) | 6.554 | 26.828 | 26.246 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.596 | 25.917 | 24.947 | 90.00 | 90.00 | 90.00 | -3038.877 eV | 1.50% | Download CIF |
| MACE-OFF | Pbca (61) | 6.289 | 26.734 | 25.627 | 90.00 | 90.00 | 90.00 | -349167.607 kJ/mol | 1.13% | Download CIF |
| UMA Best | Pbca (61) | 6.474 | 26.902 | 26.106 | 90.00 | 90.00 | 90.00 | -3027.326 eV | 0.34% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.598 | 25.894 | 24.946 | 90.00 | 90.00 | 90.00 | -3038.885 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.300 | 26.456 | 25.452 | 90.00 | 90.00 | 90.00 | -349167.660 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.419 | 26.794 | 26.085 | 90.00 | 90.00 | 90.00 | -3027.225 eV | 0.47% | 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.