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) | 12.640 | 21.783 | 13.194 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.768 | 13.660 | 21.615 | 90.00 | 90.00 | 90.00 | -2494.887 eV | 18.00% | Download CIF |
| MACE-OFF | Pbca (61) | 11.855 | 21.541 | 13.243 | 90.00 | 90.00 | 90.00 | -290805.103 kJ/mol | 1.28% | Download CIF |
| UMA Best | Pbca (61) | 12.567 | 21.742 | 13.087 | 90.00 | 90.00 | 90.00 | -2476.841 eV | 0.26% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.505 | 14.074 | 21.460 | 90.00 | 90.00 | 90.00 | -2495.008 eV | 17.84% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.711 | 21.350 | 13.412 | 90.00 | 90.00 | 90.00 | -290805.276 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.228 | 21.601 | 13.660 | 90.00 | 90.00 | 90.00 | -2476.264 eV | 1.27% | 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.