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) | 12.831 | 10.726 | 19.644 | 90.00 | 108.13 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.638 | 10.017 | 19.311 | 90.00 | 107.41 | 90.00 | -1754.022 eV | 1.70% | Download CIF |
| MACE-OFF Best | C2/c (15) | 12.706 | 10.692 | 19.519 | 90.00 | 108.17 | 90.00 | -286103.134 kJ/mol | 0.33% | Download CIF |
| UMA | C2/c (15) | 12.914 | 10.755 | 19.889 | 90.00 | 107.94 | 90.00 | -1736.830 eV | 0.38% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.577 | 10.178 | 19.120 | 90.00 | 105.22 | 90.00 | -1753.719 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.824 | 10.789 | 19.208 | 90.00 | 102.60 | 90.00 | -286101.853 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | C2/c (15) | 12.739 | 10.989 | 19.562 | 90.00 | 102.28 | 90.00 | -1735.868 eV | 1.14% | 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.