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) | 6.723 | 15.327 | 14.758 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.426 | 15.538 | 14.007 | 90.00 | 90.00 | 90.00 | -1042.053 eV | 1.82% | Download CIF |
| MACE-OFF | Pbca (61) | 6.556 | 15.237 | 14.642 | 90.00 | 90.00 | 90.00 | -140200.428 kJ/mol | 0.64% | Download CIF |
| UMA Best | Pbca (61) | 6.656 | 15.315 | 14.748 | 90.00 | 90.00 | 90.00 | -1036.187 eV | 0.19% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.427 | 15.537 | 14.008 | 90.00 | 90.00 | 90.00 | -1042.055 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.547 | 15.237 | 14.347 | 90.00 | 90.00 | 90.00 | -140200.424 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.685 | 15.384 | 14.606 | 90.00 | 90.00 | 90.00 | -1036.180 eV | 0.33% | 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.