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) | 7.210 | 15.533 | 27.464 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.205 | 15.205 | 26.566 | 90.00 | 90.00 | 90.00 | -2092.231 eV | 0.91% | Download CIF |
| MACE-OFF | Pbca (61) | 7.101 | 14.926 | 26.387 | 90.00 | 90.00 | 90.00 | -227451.478 kJ/mol | 1.56% | Download CIF |
| UMA | Pbca (61) | 7.237 | 15.507 | 26.853 | 90.00 | 90.00 | 90.00 | -2089.131 eV | 0.46% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.814 | 15.180 | 27.543 | 90.00 | 90.00 | 90.00 | -2093.340 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.060 | 14.951 | 26.487 | 90.00 | 90.00 | 90.00 | -227451.485 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 7.172 | 15.443 | 27.134 | 90.00 | 90.00 | 90.00 | -2089.498 eV | 0.39% | 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.