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) | 6.667 | 16.392 | 11.611 | 90.00 | 101.03 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.803 | 15.841 | 11.320 | 90.00 | 99.52 | 90.00 | -842.767 eV | 1.46% | Download CIF |
| MACE-OFF | P21 (4) | 6.682 | 16.305 | 11.462 | 90.00 | 102.39 | 90.00 | -109495.374 kJ/mol | 0.47% | Download CIF |
| UMA Best | P21 (4) | 6.711 | 16.584 | 11.683 | 90.00 | 100.68 | 90.00 | -839.051 eV | 0.44% | Download CIF |
| GAFF+MACE | P21 (4) | 6.785 | 15.855 | 11.340 | 90.00 | 99.44 | 90.00 | -842.765 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.349 | 16.797 | 11.695 | 90.00 | 102.87 | 90.00 | -109495.331 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21 (4) | 6.439 | 17.298 | 11.887 | 90.00 | 102.33 | 90.00 | -838.914 eV | 2.01% | 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.