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 (5) | 31.389 | 7.173 | 6.937 | 90.00 | 98.56 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 31.632 | 6.863 | 7.033 | 90.00 | 99.21 | 90.00 | -969.478 eV | 1.14% | Download CIF |
| MACE-OFF | C2 (5) | 30.813 | 6.978 | 6.760 | 90.00 | 97.32 | 90.00 | -118339.638 kJ/mol | 1.30% | Download CIF |
| UMA Best | C2 (5) | 31.407 | 7.177 | 6.939 | 90.00 | 98.54 | 90.00 | -968.082 eV | 0.03% | Download CIF |
| GAFF+MACE | C2 (5) | 32.012 | 6.838 | 7.007 | 90.00 | 100.11 | 90.00 | -969.448 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 30.406 | 7.060 | 6.709 | 90.00 | 96.76 | 90.00 | -118339.626 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | C2 (5) | 30.858 | 7.287 | 6.877 | 90.00 | 97.76 | 90.00 | -968.033 eV | 0.76% | 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.