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 | P43212 (96) | 10.483 | 10.483 | 43.427 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43212 (96) | 10.075 | 10.075 | 44.175 | 90.00 | 90.00 | 90.00 | -3154.614 eV | 1.59% | Download CIF |
| MACE-OFF | P43212 (96) | 10.316 | 10.316 | 41.317 | 90.00 | 90.00 | 90.00 | -386929.998 kJ/mol | 1.34% | Download CIF |
| UMA Best | P43212 (96) | 10.396 | 10.396 | 43.313 | 90.00 | 90.00 | 90.00 | -3144.455 eV | 0.32% | Download CIF |
| GAFF+MACE | P43212 (96) | 10.342 | 10.342 | 42.479 | 90.00 | 90.00 | 90.00 | -3154.682 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P43212 (96) | 10.402 | 10.402 | 42.040 | 90.00 | 90.00 | 90.00 | -390060.357 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P43212 (96) | 10.400 | 10.400 | 43.178 | 90.00 | 90.00 | 90.00 | -3144.296 eV | 0.36% | 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.