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) | 9.444 | 11.268 | 28.370 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.256 | 11.006 | 27.466 | 90.00 | 90.00 | 90.00 | -2049.776 eV | 1.25% | Download CIF |
| MACE-OFF | Pbca (61) | 9.383 | 10.804 | 27.673 | 90.00 | 90.00 | 90.00 | -200522.888 kJ/mol | 1.20% | Download CIF |
| UMA Best | Pbca (61) | 9.446 | 11.270 | 28.376 | 90.00 | 90.00 | 90.00 | -2037.601 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.237 | 11.233 | 27.451 | 90.00 | 90.00 | 90.00 | -2049.769 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.386 | 10.823 | 27.646 | 90.00 | 90.00 | 90.00 | -200522.873 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.560 | 11.305 | 27.881 | 90.00 | 90.00 | 90.00 | -2037.257 eV | 0.55% | 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.