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 | P1 (1) | 6.068 | 7.823 | 10.863 | 73.81 | 83.34 | 81.93 | - | - | Download CIF |
| MACE | P1 (1) | 5.744 | 7.696 | 10.653 | 76.87 | 84.96 | 81.93 | -320.602 eV | 1.92% | Download CIF |
| MACE-OFF | P1 (1) | 6.038 | 7.650 | 10.588 | 74.94 | 84.46 | 81.41 | -39301.992 kJ/mol | 1.13% | Download CIF |
| UMA Best | P1 (1) | 6.040 | 7.827 | 10.862 | 73.77 | 83.50 | 81.95 | -319.642 eV | 0.11% | Download CIF |
| GAFF+MACE | P1 (1) | 5.868 | 7.715 | 10.379 | 79.92 | 84.24 | 80.81 | -320.556 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.139 | 7.631 | 10.351 | 81.49 | 84.41 | 80.93 | -39301.830 kJ/mol | 2.29% | Download CIF |
| GAFF+UMA | P1 (1) | 6.183 | 7.785 | 10.485 | 78.37 | 79.92 | 81.14 | -319.526 eV | 1.79% | 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.