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) | 8.809 | 18.443 | 31.202 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.605 | 18.363 | 30.023 | 90.00 | 90.00 | 90.00 | -3245.445 eV | 1.09% | Download CIF |
| MACE-OFF | Pbca (61) | 8.704 | 18.435 | 30.107 | 90.00 | 90.00 | 90.00 | -341028.731 kJ/mol | 0.79% | Download CIF |
| UMA Best | Pbca (61) | 8.713 | 18.411 | 30.743 | 90.00 | 90.00 | 90.00 | -3230.979 eV | 0.46% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.540 | 18.575 | 29.901 | 90.00 | 90.00 | 90.00 | -3245.454 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.374 | 18.503 | 29.932 | 90.00 | 90.00 | 90.00 | -341028.948 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.451 | 18.496 | 30.796 | 90.00 | 90.00 | 90.00 | -3230.998 eV | 0.94% | 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.