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) | 10.512 | 13.490 | 13.749 | 78.67 | 75.53 | 86.64 | - | - | Download CIF |
| MACE | P-1 (2) | 10.616 | 12.580 | 14.274 | 100.04 | 90.37 | 104.23 | -1251.568 eV | 6.91% | Download CIF |
| MACE-OFF | P-1 (2) | 10.208 | 13.177 | 13.566 | 77.95 | 76.14 | 86.38 | -135023.403 kJ/mol | 1.24% | Download CIF |
| UMA Best | P-1 (2) | 10.515 | 13.494 | 13.754 | 78.65 | 75.53 | 86.64 | -1246.469 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.154 | 9.218 | 12.074 | 93.45 | 111.03 | 105.70 | -625.852 eV | 15.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.733 | 9.020 | 12.498 | 74.93 | 70.99 | 71.75 | -67511.530 kJ/mol | 12.00% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.695 | 12.866 | 14.695 | 101.19 | 91.54 | 110.76 | -1246.108 eV | 8.01% | 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.