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 | P41212 (92) | 6.873 | 6.873 | 19.220 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P41212 (92) | 6.999 | 6.999 | 19.429 | 90.00 | 90.00 | 90.00 | -554.172 eV | 0.79% | Download CIF |
| MACE-OFF | P41212 (92) | 6.797 | 6.797 | 18.782 | 90.00 | 90.00 | 90.00 | -97327.524 kJ/mol | 0.75% | Download CIF |
| UMA Best | P41212 (92) | 6.877 | 6.877 | 19.451 | 90.00 | 90.00 | 90.00 | -555.798 eV | 0.22% | Download CIF |
| GAFF+MACE | P41212 (92) | 7.090 | 7.090 | 19.006 | 90.00 | 90.00 | 90.00 | -554.178 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P41212 (92) | 6.793 | 6.793 | 18.620 | 90.00 | 90.00 | 90.00 | -97327.530 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P41212 (92) | 6.853 | 6.853 | 19.674 | 90.00 | 90.00 | 90.00 | -555.802 eV | 0.49% | 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.