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) | 9.087 | 10.213 | 18.699 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.113 | 10.540 | 20.538 | 90.00 | 90.00 | 90.00 | -1073.946 eV | 3.96% | Download CIF |
| MACE-OFF Best | Pbca (61) | 9.137 | 10.249 | 18.537 | 90.00 | 90.00 | 90.00 | -191714.600 kJ/mol | 0.30% | Download CIF |
| UMA | Pbca (61) | 9.314 | 10.292 | 18.845 | 90.00 | 90.00 | 90.00 | -1068.262 eV | 0.67% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.101 | 14.027 | 14.486 | 90.00 | 90.00 | 90.00 | -1074.101 eV | 11.79% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.381 | 11.897 | 14.544 | 90.00 | 90.00 | 90.00 | -191714.411 kJ/mol | 6.99% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.837 | 12.326 | 14.485 | 90.00 | 90.00 | 90.00 | -1067.175 eV | 8.58% | 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.