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) | 9.925 | 25.374 | 10.433 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.562 | 24.953 | 10.381 | 90.00 | 90.00 | 90.00 | -1722.046 eV | 0.97% | Download CIF |
| MACE-OFF | Pbca (61) | 9.572 | 25.540 | 10.309 | 90.00 | 90.00 | 90.00 | -211765.284 kJ/mol | 0.90% | Download CIF |
| UMA Best | Pbca (61) | 9.768 | 25.371 | 10.445 | 90.00 | 90.00 | 90.00 | -1714.535 eV | 0.29% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.949 | 26.747 | 10.169 | 90.00 | 90.00 | 90.00 | -1722.023 eV | 2.96% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.523 | 27.212 | 10.460 | 90.00 | 90.00 | 90.00 | -211765.424 kJ/mol | 3.60% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.785 | 27.423 | 10.546 | 90.00 | 90.00 | 90.00 | -1714.314 eV | 3.44% | 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.