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) | 7.149 | 10.403 | 12.917 | 68.62 | 88.85 | 84.41 | - | - | Download CIF |
| MACE | P-1 (2) | 7.099 | 10.324 | 13.105 | 68.95 | 88.80 | 84.27 | -603.706 eV | 0.53% | Download CIF |
| MACE-OFF | P-1 (2) | 7.056 | 10.092 | 12.679 | 66.80 | 87.81 | 84.69 | -71490.887 kJ/mol | 1.31% | Download CIF |
| UMA Best | P-1 (2) | 7.142 | 10.385 | 12.897 | 68.43 | 88.83 | 84.42 | -600.858 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.031 | 9.753 | 13.979 | 108.08 | 91.24 | 96.40 | -603.540 eV | 7.67% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.224 | 10.057 | 12.731 | 112.88 | 90.46 | 96.03 | -71490.614 kJ/mol | 6.29% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.332 | 10.253 | 12.884 | 111.58 | 90.88 | 96.52 | -600.603 eV | 6.00% | 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.