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) | 6.453 | 9.446 | 10.982 | 109.71 | 97.88 | 91.29 | - | - | Download CIF |
| MACE | P-1 (2) | 6.386 | 9.335 | 10.844 | 109.02 | 97.66 | 90.98 | -429.986 eV | 0.69% | Download CIF |
| MACE-OFF | P-1 (2) | 6.277 | 9.234 | 10.729 | 113.82 | 99.25 | 90.10 | -46203.877 kJ/mol | 1.83% | Download CIF |
| UMA Best | P-1 (2) | 6.449 | 9.434 | 10.982 | 109.70 | 97.87 | 91.23 | -427.956 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.248 | 9.421 | 10.882 | 69.53 | 81.95 | 89.09 | -429.959 eV | 6.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.238 | 9.760 | 10.574 | 63.39 | 77.77 | 87.66 | -46203.865 kJ/mol | 8.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.267 | 10.830 | 10.891 | 62.05 | 84.18 | 73.97 | -427.818 eV | 10.35% | 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.