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) | 7.782 | 8.589 | 18.896 | 87.01 | 82.50 | 83.57 | - | - | Download CIF |
| MACE | P-1 (2) | 7.447 | 8.593 | 18.350 | 86.10 | 81.71 | 84.63 | -828.258 eV | 1.46% | Download CIF |
| MACE-OFF | P-1 (2) | 7.249 | 8.497 | 18.181 | 84.25 | 82.53 | 82.40 | -73456.858 kJ/mol | 2.32% | Download CIF |
| UMA | P-1 (2) | 7.527 | 8.610 | 18.561 | 85.82 | 83.04 | 83.37 | -826.498 eV | 1.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.252 | 8.377 | 17.321 | 80.64 | 80.34 | 88.10 | -828.248 eV | 4.01% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.207 | 8.233 | 17.184 | 79.53 | 79.25 | 88.90 | -73456.581 kJ/mol | 4.60% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 7.648 | 8.502 | 18.519 | 85.47 | 82.66 | 83.23 | -826.437 eV | 0.98% | 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.