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) | 7.800 | 8.578 | 18.879 | 86.86 | 82.39 | 83.68 | - | - | Download CIF |
| MACE | P-1 (2) | 7.585 | 8.548 | 18.508 | 85.91 | 82.26 | 83.89 | -828.163 eV | 0.97% | Download CIF |
| MACE-OFF | P-1 (2) | 7.263 | 8.493 | 18.166 | 84.16 | 82.43 | 82.44 | -73456.856 kJ/mol | 2.31% | Download CIF |
| UMA | P-1 (2) | 7.534 | 8.607 | 18.544 | 85.75 | 82.98 | 83.40 | -826.498 eV | 1.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.568 | 8.465 | 18.587 | 85.69 | 81.33 | 83.89 | -828.128 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.419 | 8.372 | 18.291 | 84.03 | 82.42 | 83.13 | -73456.759 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 7.667 | 8.495 | 18.508 | 85.41 | 82.50 | 83.38 | -826.430 eV | 0.95% | 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.