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) | 10.859 | 23.396 | 19.150 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.553 | 22.222 | 18.844 | 90.00 | 90.00 | 90.00 | -3083.928 eV | 1.57% | Download CIF |
| MACE-OFF | Pbca (61) | 10.419 | 23.466 | 18.815 | 90.00 | 90.00 | 90.00 | -324569.310 kJ/mol | 1.02% | Download CIF |
| UMA Best | Pbca (61) | 10.688 | 23.443 | 19.070 | 90.00 | 90.00 | 90.00 | -3074.505 eV | 0.37% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.449 | 22.410 | 18.940 | 90.00 | 90.00 | 90.00 | -3083.372 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.517 | 23.231 | 18.851 | 90.00 | 90.00 | 90.00 | -324569.353 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.661 | 23.297 | 19.076 | 90.00 | 90.00 | 90.00 | -3074.347 eV | 0.44% | 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.