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 | P21 (4) | 7.453 | 7.186 | 10.012 | 90.00 | 103.89 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.351 | 6.864 | 9.925 | 90.00 | 104.18 | 90.00 | -353.779 eV | 1.15% | Download CIF |
| MACE-OFF | P21 (4) | 7.464 | 6.685 | 9.957 | 90.00 | 105.62 | 90.00 | -50484.660 kJ/mol | 1.44% | Download CIF |
| UMA | P21 (4) | 7.402 | 7.173 | 10.000 | 90.00 | 103.72 | 90.00 | -352.417 eV | 0.18% | Download CIF |
| GAFF+MACE | P21 (4) | 7.371 | 6.747 | 9.904 | 90.00 | 104.90 | 90.00 | -353.767 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.463 | 6.729 | 9.925 | 90.00 | 105.66 | 90.00 | -50484.656 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA Best | P21 (4) | 7.398 | 7.174 | 10.018 | 90.00 | 104.03 | 90.00 | -352.406 eV | 0.17% | 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.