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) | 7.066 | 21.047 | 16.506 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.139 | 20.889 | 16.379 | 90.00 | 90.00 | 90.00 | -1673.604 eV | 0.42% | Download CIF |
| MACE-OFF | Pbca (61) | 6.872 | 20.853 | 16.395 | 90.00 | 90.00 | 90.00 | -182712.500 kJ/mol | 0.72% | Download CIF |
| UMA Best | Pbca (61) | 7.067 | 21.054 | 16.512 | 90.00 | 90.00 | 90.00 | -1669.747 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.200 | 20.840 | 16.323 | 90.00 | 90.00 | 90.00 | -1673.615 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.801 | 21.084 | 16.315 | 90.00 | 90.00 | 90.00 | -182712.528 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.072 | 21.293 | 16.497 | 90.00 | 90.00 | 90.00 | -1669.657 eV | 0.22% | 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.