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) | 8.648 | 25.362 | 10.140 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 8.637 | 25.354 | 10.133 | 90.00 | 90.00 | 90.00 | -1541.315 eV | 0.04% | Download CIF |
| MACE-OFF | Pbca (61) | 8.545 | 24.989 | 9.742 | 90.00 | 90.00 | 90.00 | -174151.117 kJ/mol | 1.10% | Download CIF |
| UMA | Pbca (61) | 8.624 | 25.088 | 10.077 | 90.00 | 90.00 | 90.00 | -1538.679 eV | 0.33% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.424 | 25.931 | 10.009 | 90.00 | 90.00 | 90.00 | -1541.102 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.500 | 25.219 | 9.665 | 90.00 | 90.00 | 90.00 | -174151.111 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.592 | 25.507 | 9.984 | 90.00 | 90.00 | 90.00 | -1538.412 eV | 0.46% | 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.