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) | 6.209 | 8.049 | 12.756 | 93.99 | 98.82 | 100.94 | - | - | Download CIF |
| MACE | P-1 (2) | 7.023 | 7.475 | 12.878 | 90.07 | 100.15 | 112.88 | -398.313 eV | 5.12% | Download CIF |
| MACE-OFF | P-1 (2) | 6.179 | 7.604 | 12.757 | 92.75 | 99.85 | 101.06 | -50593.326 kJ/mol | 1.22% | Download CIF |
| UMA Best | P-1 (2) | 6.216 | 8.051 | 12.770 | 94.01 | 98.81 | 100.88 | -398.195 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.025 | 7.479 | 12.870 | 90.15 | 100.13 | 112.95 | -398.313 eV | 5.11% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.247 | 7.360 | 12.762 | 91.47 | 101.24 | 101.40 | -50593.376 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.208 | 7.866 | 12.919 | 89.77 | 77.80 | 80.81 | -398.151 eV | 4.80% | 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.