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) | 13.151 | 20.609 | 20.991 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 13.392 | 20.355 | 20.343 | 90.00 | 90.00 | 90.00 | -3714.275 eV | 1.03% | Download CIF |
| MACE-OFF | Pbca (61) | 12.996 | 20.563 | 20.219 | 90.00 | 90.00 | 90.00 | -390668.434 kJ/mol | 0.85% | Download CIF |
| UMA Best | Pbca (61) | 13.153 | 20.612 | 20.992 | 90.00 | 90.00 | 90.00 | -3709.214 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 13.326 | 19.890 | 20.744 | 90.00 | 90.00 | 90.00 | -3713.087 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 13.079 | 19.644 | 20.498 | 90.00 | 90.00 | 90.00 | -390669.415 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | Pbca (61) | 13.006 | 20.425 | 21.229 | 90.00 | 90.00 | 90.00 | -3708.430 eV | 0.52% | 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.