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) | 6.895 | 10.443 | 13.373 | 105.40 | 103.96 | 104.84 | - | - | Download CIF |
| MACE | P-1 (2) | 6.917 | 10.161 | 12.928 | 104.89 | 105.13 | 104.32 | -589.551 eV | 1.26% | Download CIF |
| MACE-OFF | P-1 (2) | 6.694 | 10.272 | 13.134 | 106.00 | 103.22 | 102.76 | -73035.634 kJ/mol | 1.37% | Download CIF |
| UMA Best | P-1 (2) | 6.902 | 10.454 | 13.387 | 105.45 | 103.97 | 104.82 | -588.865 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.038 | 9.510 | 13.216 | 107.99 | 93.03 | 102.05 | -589.314 eV | 3.54% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.779 | 9.689 | 14.104 | 103.57 | 101.14 | 106.55 | -73035.224 kJ/mol | 2.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.941 | 10.256 | 13.438 | 109.63 | 95.09 | 105.43 | -588.777 eV | 1.76% | 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.