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/c (14) | 8.576 | 10.365 | 21.830 | 90.00 | 111.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.509 | 10.464 | 21.309 | 90.00 | 113.38 | 90.00 | -1221.349 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 8.411 | 10.046 | 21.704 | 90.00 | 112.45 | 90.00 | -140848.038 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 8.563 | 10.355 | 21.652 | 90.00 | 111.41 | 90.00 | -1217.334 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.945 | 10.959 | 21.348 | 90.00 | 110.76 | 90.00 | -1221.747 eV | 2.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.340 | 10.716 | 20.841 | 90.00 | 111.95 | 90.00 | -140847.793 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.406 | 10.848 | 20.933 | 90.00 | 111.31 | 90.00 | -1217.353 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.