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) | 11.354 | 11.562 | 15.358 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.082 | 11.576 | 15.541 | 90.00 | 90.00 | 90.00 | -1274.122 eV | 0.62% | Download CIF |
| MACE-OFF | Pbca (61) | 11.091 | 11.498 | 15.245 | 90.00 | 90.00 | 90.00 | -248380.751 kJ/mol | 0.60% | Download CIF |
| UMA | Pbca (61) | 11.426 | 11.566 | 15.616 | 90.00 | 90.00 | 90.00 | -1266.585 eV | 0.39% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.046 | 11.578 | 15.550 | 90.00 | 90.00 | 90.00 | -1274.123 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.957 | 11.703 | 14.923 | 90.00 | 90.00 | 90.00 | -248380.263 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 11.317 | 11.655 | 15.436 | 90.00 | 90.00 | 90.00 | -1266.266 eV | 0.27% | 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.