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) | 9.609 | 12.658 | 26.120 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.436 | 12.396 | 26.023 | 90.00 | 90.00 | 90.00 | -2166.056 eV | 0.71% | Download CIF |
| MACE-OFF | Pbca (61) | 9.017 | 12.183 | 26.024 | 90.00 | 90.00 | 90.00 | -227729.313 kJ/mol | 1.71% | Download CIF |
| UMA Best | Pbca (61) | 9.460 | 12.582 | 26.143 | 90.00 | 90.00 | 90.00 | -2158.251 eV | 0.37% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.301 | 12.430 | 25.942 | 90.00 | 90.00 | 90.00 | -2166.045 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.030 | 12.248 | 25.791 | 90.00 | 90.00 | 90.00 | -227729.145 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.350 | 12.562 | 26.039 | 90.00 | 90.00 | 90.00 | -2158.710 eV | 0.63% | 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.