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) | 7.358 | 12.573 | 41.432 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.269 | 12.458 | 41.274 | 90.00 | 90.00 | 90.00 | -2604.908 eV | 0.42% | Download CIF |
| MACE-OFF | Pbca (61) | 7.254 | 12.411 | 41.134 | 90.00 | 90.00 | 90.00 | -255330.455 kJ/mol | 0.57% | Download CIF |
| UMA Best | Pbca (61) | 7.359 | 12.575 | 41.441 | 90.00 | 90.00 | 90.00 | -2591.154 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.199 | 12.639 | 41.110 | 90.00 | 90.00 | 90.00 | -2604.931 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.111 | 12.549 | 40.855 | 90.00 | 90.00 | 90.00 | -255330.520 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.244 | 12.755 | 41.266 | 90.00 | 90.00 | 90.00 | -2590.871 eV | 0.57% | 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.