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) | 8.292 | 10.211 | 11.100 | 79.08 | 77.15 | 85.40 | - | - | Download CIF |
| MACE | P-1 (2) | 8.250 | 10.157 | 11.213 | 79.65 | 76.52 | 84.11 | -613.165 eV | 0.57% | Download CIF |
| MACE-OFF | P-1 (2) | 8.081 | 10.051 | 10.829 | 79.27 | 77.25 | 85.66 | -62272.663 kJ/mol | 1.14% | Download CIF |
| UMA Best | P-1 (2) | 8.297 | 10.217 | 11.106 | 79.06 | 77.15 | 85.39 | -609.863 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.147 | 10.221 | 11.223 | 79.28 | 77.50 | 83.58 | -613.088 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.004 | 10.145 | 10.934 | 78.84 | 78.36 | 83.92 | -62272.647 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.193 | 10.258 | 11.172 | 78.59 | 78.42 | 83.64 | -609.817 eV | 0.71% | 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.