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) | 6.554 | 30.131 | 7.197 | 90.00 | 98.50 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.390 | 29.611 | 7.087 | 90.00 | 96.77 | 90.00 | -950.935 eV | 1.12% | Download CIF |
| MACE-OFF | P21 (4) | 6.328 | 30.111 | 6.970 | 90.00 | 100.47 | 90.00 | -81097.583 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21 (4) | 6.545 | 30.081 | 7.186 | 90.00 | 98.46 | 90.00 | -949.125 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 6.249 | 29.763 | 7.076 | 90.00 | 93.85 | 90.00 | -950.646 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.407 | 29.972 | 6.961 | 90.00 | 92.58 | 90.00 | -81097.336 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21 (4) | 6.450 | 30.071 | 7.084 | 90.00 | 93.12 | 90.00 | -948.638 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.