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) | 9.170 | 19.471 | 11.579 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.926 | 20.009 | 11.394 | 90.00 | 90.00 | 90.00 | -1438.796 eV | 1.17% | Download CIF |
| MACE-OFF | Pbca (61) | 8.923 | 19.205 | 11.222 | 90.00 | 90.00 | 90.00 | -137920.316 kJ/mol | 1.19% | Download CIF |
| UMA Best | Pbca (61) | 9.172 | 19.480 | 11.583 | 90.00 | 90.00 | 90.00 | -1427.923 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.389 | 19.425 | 11.500 | 90.00 | 90.00 | 90.00 | -1438.367 eV | 0.55% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.154 | 19.147 | 11.100 | 90.00 | 90.00 | 90.00 | -137920.023 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.669 | 19.512 | 11.400 | 90.00 | 90.00 | 90.00 | -1426.999 eV | 1.20% | 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.