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 | C2/c (15) | 19.352 | 9.546 | 25.387 | 90.00 | 90.59 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.265 | 9.478 | 24.816 | 90.00 | 90.53 | 90.00 | -3115.695 eV | 0.57% | Download CIF |
| MACE-OFF | C2/c (15) | 19.020 | 9.496 | 25.387 | 90.00 | 90.64 | 90.00 | -332555.115 kJ/mol | 0.38% | Download CIF |
| UMA Best | C2/c (15) | 19.354 | 9.547 | 25.391 | 90.00 | 90.59 | 90.00 | -3108.052 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.433 | 9.454 | 24.745 | 90.00 | 91.11 | 90.00 | -3115.820 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.975 | 9.458 | 25.206 | 90.00 | 90.13 | 90.00 | -332554.877 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.665 | 9.599 | 25.397 | 90.00 | 91.95 | 90.00 | -3107.783 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.