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) | 7.974 | 5.582 | 31.510 | 90.00 | 101.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.973 | 5.468 | 30.923 | 90.00 | 102.31 | 90.00 | -952.173 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 7.867 | 5.503 | 31.349 | 90.00 | 101.49 | 90.00 | -112018.897 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21/c (14) | 7.978 | 5.584 | 31.528 | 90.00 | 101.58 | 90.00 | -948.166 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.073 | 5.402 | 30.693 | 90.00 | 102.01 | 90.00 | -952.181 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.807 | 5.656 | 30.286 | 90.00 | 98.65 | 90.00 | -112018.848 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.083 | 5.623 | 30.680 | 90.00 | 99.66 | 90.00 | -948.064 eV | 0.97% | 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.