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 | Pbca (61) | 7.721 | 24.779 | 11.366 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.617 | 23.779 | 11.468 | 90.00 | 90.00 | 90.00 | -1492.942 eV | 1.05% | Download CIF |
| MACE-OFF | Pbca (61) | 7.395 | 25.810 | 10.681 | 90.00 | 90.00 | 90.00 | -169602.679 kJ/mol | 2.40% | Download CIF |
| UMA Best | Pbca (61) | 7.685 | 24.670 | 11.270 | 90.00 | 90.00 | 90.00 | -1488.499 eV | 0.29% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.617 | 23.221 | 11.700 | 90.00 | 90.00 | 90.00 | -1492.892 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.523 | 25.636 | 10.681 | 90.00 | 90.00 | 90.00 | -169602.643 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.694 | 23.625 | 11.637 | 90.00 | 90.00 | 90.00 | -1488.318 eV | 1.23% | 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.