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) | 8.087 | 24.955 | 17.725 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.080 | 24.932 | 17.699 | 90.00 | 90.00 | 90.00 | -2456.484 eV | 0.05% | Download CIF |
| MACE-OFF | Pbca (61) | 7.903 | 24.697 | 17.548 | 90.00 | 90.00 | 90.00 | -266344.762 kJ/mol | 0.72% | Download CIF |
| UMA Best | Pbca (61) | 8.088 | 24.961 | 17.731 | 90.00 | 90.00 | 90.00 | -2449.409 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.434 | 24.743 | 16.921 | 90.00 | 90.00 | 90.00 | -2456.793 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.809 | 24.430 | 18.090 | 90.00 | 90.00 | 90.00 | -266344.506 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.997 | 24.767 | 18.204 | 90.00 | 90.00 | 90.00 | -2449.230 eV | 0.76% | 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.