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 | P21/c (14) | 7.896 | 7.553 | 18.012 | 90.00 | 106.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.685 | 7.369 | 17.727 | 90.00 | 106.43 | 90.00 | -648.321 eV | 1.14% | Download CIF |
| MACE-OFF | P21/c (14) | 7.464 | 7.407 | 17.820 | 90.00 | 106.77 | 90.00 | -72741.362 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 7.878 | 7.547 | 18.020 | 90.00 | 106.75 | 90.00 | -645.915 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.338 | 7.437 | 18.176 | 90.00 | 105.43 | 90.00 | -648.316 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.400 | 7.454 | 17.794 | 90.00 | 104.42 | 90.00 | -72741.355 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.574 | 7.588 | 18.289 | 90.00 | 104.58 | 90.00 | -645.878 eV | 1.21% | 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.