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 | P-1 (2) | 9.545 | 13.099 | 14.422 | 85.42 | 79.99 | 83.51 | - | - | Download CIF |
| MACE | P-1 (2) | 9.365 | 12.794 | 14.348 | 85.08 | 79.34 | 84.02 | -1181.529 eV | 0.93% | Download CIF |
| MACE-OFF | P-1 (2) | 9.320 | 12.878 | 14.324 | 85.24 | 80.29 | 83.98 | -135211.754 kJ/mol | 0.88% | Download CIF |
| UMA Best | P-1 (2) | 9.548 | 13.101 | 14.429 | 85.43 | 80.00 | 83.51 | -1177.591 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.371 | 12.637 | 14.437 | 84.69 | 78.98 | 83.05 | -1181.530 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.294 | 12.847 | 14.364 | 85.07 | 79.88 | 82.86 | -135211.751 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.492 | 13.056 | 14.486 | 85.79 | 79.21 | 81.80 | -1177.574 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.