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) | 16.639 | 17.290 | 23.176 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 16.366 | 17.185 | 23.132 | 90.00 | 90.00 | 90.00 | -4492.094 eV | 0.41% | Download CIF |
| MACE-OFF | Pbca (61) | 16.405 | 17.190 | 23.058 | 90.00 | 90.00 | 90.00 | -330307.449 kJ/mol | 0.42% | Download CIF |
| UMA Best | Pbca (61) | 16.521 | 17.220 | 23.253 | 90.00 | 90.00 | 90.00 | -4471.481 eV | 0.24% | Download CIF |
| GAFF+MACE | Pbca (61) | 16.368 | 17.364 | 22.591 | 90.00 | 90.00 | 90.00 | -4492.489 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 16.314 | 17.189 | 22.506 | 90.00 | 90.00 | 90.00 | -330307.284 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | Pbca (61) | 16.560 | 17.097 | 22.930 | 90.00 | 90.00 | 90.00 | -4470.979 eV | 0.44% | 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.