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) | 9.473 | 14.361 | 19.024 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.484 | 14.326 | 19.031 | 90.00 | 90.00 | 90.00 | -1678.728 eV | 0.07% | Download CIF |
| MACE-OFF | Pbca (61) | 9.273 | 14.137 | 19.158 | 90.00 | 90.00 | 90.00 | -223279.641 kJ/mol | 0.73% | Download CIF |
| UMA Best | Pbca (61) | 9.475 | 14.365 | 19.031 | 90.00 | 90.00 | 90.00 | -1669.565 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.665 | 13.825 | 19.439 | 90.00 | 90.00 | 90.00 | -1678.842 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.148 | 14.193 | 19.323 | 90.00 | 90.00 | 90.00 | -223279.560 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.243 | 14.480 | 19.493 | 90.00 | 90.00 | 90.00 | -1669.468 eV | 0.95% | 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.