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) | 8.044 | 21.819 | 42.386 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.724 | 21.147 | 42.882 | 90.00 | 90.00 | 90.00 | -4726.429 eV | 1.37% | Download CIF |
| MACE-OFF | Pbca (61) | 7.782 | 21.285 | 42.087 | 90.00 | 90.00 | 90.00 | -499989.428 kJ/mol | 1.07% | Download CIF |
| UMA Best | Pbca (61) | 8.043 | 21.816 | 42.386 | 90.00 | 90.00 | 90.00 | -4715.552 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.983 | 21.093 | 41.173 | 90.00 | 90.00 | 90.00 | -4726.048 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.747 | 21.317 | 41.340 | 90.00 | 90.00 | 90.00 | -499989.510 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.970 | 21.553 | 41.839 | 90.00 | 90.00 | 90.00 | -4714.508 eV | 0.57% | 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.