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) | 10.594 | 12.233 | 20.508 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.489 | 12.028 | 20.417 | 90.00 | 90.00 | 90.00 | -1821.427 eV | 0.52% | Download CIF |
| MACE-OFF | Pbca (61) | 10.166 | 12.147 | 19.956 | 90.00 | 90.00 | 90.00 | -186999.381 kJ/mol | 1.24% | Download CIF |
| UMA Best | Pbca (61) | 10.488 | 12.154 | 20.475 | 90.00 | 90.00 | 90.00 | -1821.521 eV | 0.30% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.075 | 11.531 | 20.561 | 90.00 | 90.00 | 90.00 | -1819.791 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.318 | 12.252 | 20.559 | 90.00 | 90.00 | 90.00 | -186998.069 kJ/mol | 0.50% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.888 | 12.090 | 20.582 | 90.00 | 90.00 | 90.00 | -1820.080 eV | 0.72% | 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.