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) | 19.441 | 7.544 | 25.438 | 90.00 | 129.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.666 | 8.198 | 24.563 | 90.00 | 130.65 | 90.00 | -1860.064 eV | 2.82% | Download CIF |
| MACE-OFF | P21/c (14) | 19.056 | 7.261 | 24.960 | 90.00 | 129.56 | 90.00 | -227519.152 kJ/mol | 1.30% | Download CIF |
| UMA | P21/c (14) | 19.233 | 7.456 | 25.469 | 90.00 | 129.39 | 90.00 | -1848.745 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.800 | 7.674 | 24.982 | 90.00 | 129.23 | 90.00 | -1859.541 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.059 | 7.243 | 25.110 | 90.00 | 129.66 | 90.00 | -227519.044 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 19.364 | 7.519 | 25.484 | 90.00 | 129.38 | 90.00 | -1848.547 eV | 0.17% | 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.