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) | 13.208 | 4.477 | 19.296 | 90.00 | 130.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.672 | 4.759 | 18.648 | 90.00 | 129.23 | 90.00 | -592.689 eV | 2.37% | Download CIF |
| MACE-OFF Best | P21/c (14) | 13.089 | 4.408 | 19.161 | 90.00 | 129.78 | 90.00 | -94250.667 kJ/mol | 0.56% | Download CIF |
| UMA | P21/c (14) | 13.383 | 4.513 | 19.504 | 90.00 | 130.45 | 90.00 | -590.673 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.651 | 4.814 | 18.347 | 90.00 | 128.27 | 90.00 | -592.687 eV | 2.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.090 | 4.405 | 19.091 | 90.00 | 129.64 | 90.00 | -94250.671 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.779 | 4.453 | 19.543 | 90.00 | 131.12 | 90.00 | -590.665 eV | 1.12% | 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.