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) | 9.570 | 6.721 | 14.598 | 90.00 | 122.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.090 | 6.419 | 14.945 | 90.00 | 130.98 | 90.00 | -491.926 eV | 2.80% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.527 | 6.723 | 14.705 | 90.00 | 122.57 | 90.00 | -84977.992 kJ/mol | 0.23% | Download CIF |
| UMA | P21/c (14) | 9.766 | 6.848 | 14.911 | 90.00 | 122.84 | 90.00 | -487.689 eV | 1.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.991 | 6.353 | 15.122 | 90.00 | 130.79 | 90.00 | -491.821 eV | 2.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.666 | 6.414 | 14.630 | 90.00 | 123.15 | 90.00 | -84977.754 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.078 | 6.670 | 15.079 | 90.00 | 124.20 | 90.00 | -487.551 eV | 1.68% | 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.