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) | 13.370 | 13.085 | 12.648 | 90.00 | 101.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.402 | 13.692 | 11.799 | 90.00 | 98.02 | 90.00 | -1476.623 eV | 2.25% | Download CIF |
| MACE-OFF | P21/c (14) | 13.024 | 12.848 | 12.046 | 90.00 | 100.20 | 90.00 | -139374.648 kJ/mol | 1.64% | Download CIF |
| UMA Best | P21/c (14) | 13.368 | 13.085 | 12.645 | 90.00 | 101.41 | 90.00 | -1473.781 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.531 | 12.620 | 12.143 | 90.00 | 104.59 | 90.00 | -1475.544 eV | 3.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.946 | 12.526 | 11.881 | 90.00 | 103.17 | 90.00 | -139374.160 kJ/mol | 2.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.404 | 12.610 | 12.208 | 90.00 | 104.32 | 90.00 | -1473.249 eV | 2.74% | 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.