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) | 7.382 | 23.273 | 10.493 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.327 | 22.964 | 10.270 | 90.00 | 90.00 | 90.00 | -1231.992 eV | 0.70% | Download CIF |
| MACE-OFF | Pbca (61) | 7.223 | 22.119 | 10.497 | 90.00 | 90.00 | 90.00 | -165156.215 kJ/mol | 1.19% | Download CIF |
| UMA Best | Pbca (61) | 7.393 | 23.190 | 10.453 | 90.00 | 90.00 | 90.00 | -1226.629 eV | 0.15% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.084 | 22.558 | 10.526 | 90.00 | 90.00 | 90.00 | -1231.945 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.064 | 21.624 | 10.688 | 90.00 | 90.00 | 90.00 | -165156.419 kJ/mol | 2.21% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.369 | 22.861 | 10.512 | 90.00 | 90.00 | 90.00 | -1226.473 eV | 0.36% | 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.