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) | 7.074 | 18.587 | 16.382 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.445 | 18.785 | 16.594 | 90.00 | 90.00 | 90.00 | -1312.132 eV | 1.27% | Download CIF |
| MACE-OFF Best | Pbca (61) | 6.979 | 18.393 | 16.781 | 90.00 | 90.00 | 90.00 | -216737.681 kJ/mol | 0.80% | Download CIF |
| UMA | Pbca (61) | 7.265 | 18.901 | 16.510 | 90.00 | 90.00 | 90.00 | -1296.018 eV | 0.86% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.872 | 20.904 | 16.991 | 90.00 | 90.00 | 90.00 | -1311.724 eV | 3.17% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.912 | 19.492 | 16.254 | 90.00 | 90.00 | 90.00 | -216736.120 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.697 | 20.610 | 16.346 | 90.00 | 90.00 | 90.00 | -1294.619 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.