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) | 10.347 | 17.788 | 12.224 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.419 | 17.041 | 12.079 | 90.00 | 90.00 | 90.00 | -1596.006 eV | 1.01% | Download CIF |
| MACE-OFF | Pbca (61) | 9.890 | 17.415 | 12.293 | 90.00 | 90.00 | 90.00 | -190807.671 kJ/mol | 1.18% | Download CIF |
| UMA Best | Pbca (61) | 10.348 | 17.791 | 12.228 | 90.00 | 90.00 | 90.00 | -1587.323 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.431 | 17.035 | 12.034 | 90.00 | 90.00 | 90.00 | -1596.006 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.949 | 17.364 | 12.097 | 90.00 | 90.00 | 90.00 | -190807.663 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.469 | 17.619 | 12.133 | 90.00 | 90.00 | 90.00 | -1587.270 eV | 0.48% | 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.