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 | P43 (78) | 11.334 | 11.334 | 7.420 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43 (78) | 11.191 | 11.191 | 7.289 | 90.00 | 90.00 | 90.00 | -664.516 eV | 0.71% | Download CIF |
| MACE-OFF | P43 (78) | 11.064 | 11.064 | 7.316 | 90.00 | 90.00 | 90.00 | -93218.512 kJ/mol | 1.03% | Download CIF |
| UMA Best | P43 (78) | 11.289 | 11.289 | 7.331 | 90.00 | 90.00 | 90.00 | -662.752 eV | 0.33% | Download CIF |
| GAFF+MACE | P43 (78) | 10.915 | 10.915 | 7.478 | 90.00 | 90.00 | 90.00 | -664.809 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P43 (78) | 10.929 | 10.929 | 7.437 | 90.00 | 90.00 | 90.00 | -93218.500 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P43 (78) | 11.116 | 11.116 | 7.469 | 90.00 | 90.00 | 90.00 | -662.382 eV | 0.75% | 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.