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) | 7.437 | 19.073 | 8.031 | 90.00 | 105.96 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.100 | 18.508 | 7.660 | 90.00 | 107.07 | 90.00 | -702.433 eV | 2.12% | Download CIF |
| MACE-OFF | P21 (4) | 7.235 | 18.358 | 7.825 | 90.00 | 107.93 | 90.00 | -86978.199 kJ/mol | 1.69% | Download CIF |
| UMA Best | P21 (4) | 7.409 | 18.868 | 7.981 | 90.00 | 106.11 | 90.00 | -698.429 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.611 | 18.515 | 7.121 | 90.00 | 107.12 | 90.00 | -702.433 eV | 2.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.903 | 18.349 | 7.223 | 90.00 | 106.50 | 90.00 | -86978.158 kJ/mol | 3.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.887 | 18.813 | 7.387 | 90.00 | 105.69 | 90.00 | -698.439 eV | 2.60% | 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.