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 | P-1 (2) | 6.435 | 9.750 | 11.898 | 66.99 | 87.11 | 77.42 | - | - | Download CIF |
| MACE | P-1 (2) | 6.274 | 9.999 | 11.132 | 67.83 | 84.41 | 76.32 | -452.277 eV | 2.34% | Download CIF |
| MACE-OFF | P-1 (2) | 6.316 | 9.584 | 11.637 | 67.98 | 87.83 | 77.26 | -41780.215 kJ/mol | 1.13% | Download CIF |
| UMA Best | P-1 (2) | 6.437 | 9.753 | 11.902 | 67.01 | 87.11 | 77.42 | -450.759 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.275 | 9.529 | 11.892 | 67.25 | 86.60 | 77.91 | -452.058 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.408 | 9.451 | 11.697 | 68.09 | 87.23 | 78.06 | -41780.156 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.484 | 9.615 | 11.900 | 67.36 | 86.81 | 78.33 | -450.701 eV | 0.51% | 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.