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) | 7.706 | 8.477 | 11.188 | 69.98 | 75.45 | 67.81 | - | - | Download CIF |
| MACE | P-1 (2) | 7.788 | 7.933 | 11.208 | 71.52 | 73.94 | 67.42 | -424.158 eV | 1.59% | Download CIF |
| MACE-OFF | P-1 (2) | 7.315 | 8.163 | 11.308 | 68.97 | 75.67 | 65.46 | -49785.455 kJ/mol | 1.97% | Download CIF |
| UMA Best | P-1 (2) | 7.628 | 8.417 | 11.166 | 70.25 | 75.96 | 67.25 | -422.402 eV | 0.45% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.867 | 7.970 | 11.363 | 109.14 | 91.28 | 113.11 | -424.109 eV | 10.89% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.136 | 8.785 | 11.334 | 69.12 | 89.85 | 66.28 | -49785.345 kJ/mol | 3.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.255 | 9.167 | 11.664 | 67.18 | 89.23 | 66.79 | -422.192 eV | 4.67% | 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.