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) | 11.020 | 11.052 | 16.364 | 106.83 | 104.08 | 100.24 | - | - | Download CIF |
| MACE | P-1 (2) | 10.816 | 10.848 | 15.874 | 104.07 | 106.68 | 100.47 | -1147.583 eV | 1.63% | Download CIF |
| MACE-OFF | P-1 (2) | 10.757 | 10.855 | 15.845 | 107.42 | 104.76 | 98.87 | -135074.986 kJ/mol | 1.47% | Download CIF |
| UMA Best | P-1 (2) | 10.955 | 11.031 | 16.261 | 107.51 | 104.33 | 99.85 | -1142.329 eV | 0.36% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.772 | 10.870 | 15.739 | 105.46 | 106.00 | 99.97 | -1147.594 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.547 | 10.928 | 15.797 | 105.28 | 106.22 | 98.13 | -135074.995 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.800 | 11.042 | 16.100 | 105.39 | 106.26 | 98.73 | -1142.273 eV | 1.09% | 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.