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) | 10.830 | 8.911 | 16.618 | 90.00 | 118.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.648 | 8.797 | 16.485 | 90.00 | 119.32 | 90.00 | -888.707 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 10.481 | 8.858 | 16.243 | 90.00 | 117.82 | 90.00 | -107323.609 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 10.833 | 8.914 | 16.623 | 90.00 | 118.19 | 90.00 | -887.659 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.518 | 8.880 | 16.224 | 90.00 | 119.20 | 90.00 | -888.698 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.279 | 8.917 | 16.274 | 90.00 | 117.97 | 90.00 | -107323.596 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.495 | 8.977 | 16.264 | 90.00 | 118.89 | 90.00 | -887.562 eV | 1.06% | 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.