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) | 10.503 | 13.080 | 11.219 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.775 | 12.246 | 12.417 | 90.00 | 90.00 | 90.00 | -1028.551 eV | 4.00% | Download CIF |
| MACE-OFF | Pbca (61) | 10.004 | 13.272 | 11.412 | 90.00 | 90.00 | 90.00 | -160043.574 kJ/mol | 1.32% | Download CIF |
| UMA Best | Pbca (61) | 10.599 | 13.127 | 11.310 | 90.00 | 90.00 | 90.00 | -1022.186 eV | 0.35% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.771 | 12.251 | 12.417 | 90.00 | 90.00 | 90.00 | -1028.552 eV | 4.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.926 | 13.241 | 11.530 | 90.00 | 90.00 | 90.00 | -160043.563 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.544 | 12.848 | 11.630 | 90.00 | 90.00 | 90.00 | -1022.085 eV | 0.97% | 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.