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) | 6.640 | 4.828 | 21.521 | 90.00 | 91.34 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.700 | 4.858 | 23.530 | 90.00 | 92.87 | 90.00 | -456.349 eV | 4.16% | Download CIF |
| MACE-OFF | P21 (4) | 6.598 | 4.762 | 21.327 | 90.00 | 91.17 | 90.00 | -61790.392 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21 (4) | 6.630 | 4.823 | 21.514 | 90.00 | 91.25 | 90.00 | -456.724 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 6.215 | 4.934 | 21.371 | 90.00 | 93.94 | 90.00 | -456.401 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.721 | 4.516 | 21.712 | 90.00 | 90.90 | 90.00 | -61790.382 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21 (4) | 6.764 | 4.677 | 21.641 | 90.00 | 90.96 | 90.00 | -456.630 eV | 0.96% | 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.