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) | 9.177 | 10.328 | 11.247 | 66.17 | 89.35 | 78.93 | - | - | Download CIF |
| MACE | P-1 (2) | 9.045 | 10.205 | 11.073 | 66.44 | 89.23 | 78.64 | -621.312 eV | 0.76% | Download CIF |
| MACE-OFF | P-1 (2) | 8.986 | 9.277 | 9.962 | 106.60 | 97.21 | 93.05 | -72961.304 kJ/mol | 9.73% | Download CIF |
| UMA Best | P-1 (2) | 9.178 | 10.326 | 11.244 | 66.23 | 89.38 | 78.92 | -620.370 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.985 | 10.181 | 11.068 | 67.13 | 89.10 | 78.53 | -621.316 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.972 | 10.031 | 11.247 | 112.35 | 90.89 | 99.04 | -73567.669 kJ/mol | 7.13% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.173 | 10.320 | 11.251 | 66.32 | 89.39 | 78.87 | -620.356 eV | 0.05% | 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.