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) | 7.682 | 23.215 | 25.586 | 90.00 | 101.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.537 | 23.091 | 26.035 | 90.00 | 98.53 | 90.00 | -2899.476 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 7.679 | 22.804 | 25.345 | 90.00 | 102.87 | 90.00 | -331732.726 kJ/mol | 0.58% | Download CIF |
| UMA Best | P21/c (14) | 7.683 | 23.219 | 25.589 | 90.00 | 101.57 | 90.00 | -2890.948 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.398 | 22.903 | 26.565 | 90.00 | 99.29 | 90.00 | -2899.366 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.538 | 22.315 | 26.245 | 90.00 | 103.51 | 90.00 | -331732.663 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.569 | 22.629 | 26.468 | 90.00 | 102.54 | 90.00 | -2890.313 eV | 1.33% | 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.