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/c (15) | 17.706 | 5.812 | 23.458 | 90.00 | 97.33 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 17.750 | 5.762 | 22.320 | 90.00 | 96.56 | 90.00 | -1554.027 eV | 1.06% | Download CIF |
| MACE-OFF | C2/c (15) | 17.344 | 5.775 | 22.607 | 90.00 | 100.12 | 90.00 | -154576.885 kJ/mol | 1.31% | Download CIF |
| UMA Best | C2/c (15) | 17.711 | 5.815 | 23.464 | 90.00 | 97.34 | 90.00 | -1550.586 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 17.564 | 5.894 | 22.290 | 90.00 | 98.26 | 90.00 | -1553.764 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 17.268 | 5.861 | 22.453 | 90.00 | 100.54 | 90.00 | -154576.839 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | C2/c (15) | 17.703 | 5.867 | 22.787 | 90.00 | 97.98 | 90.00 | -1550.614 eV | 0.70% | 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.