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 | C2/c (15) | 25.074 | 7.142 | 24.283 | 90.00 | 96.60 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 24.405 | 7.188 | 23.986 | 90.00 | 97.16 | 90.00 | -3006.972 eV | 0.81% | Download CIF |
| MACE-OFF | C2/c (15) | 24.957 | 6.831 | 23.846 | 90.00 | 97.37 | 90.00 | -355288.296 kJ/mol | 1.17% | Download CIF |
| UMA Best | C2/c (15) | 25.088 | 7.054 | 24.295 | 90.00 | 96.57 | 90.00 | -2998.321 eV | 0.23% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.405 | 7.202 | 23.882 | 90.00 | 96.71 | 90.00 | -3006.983 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 24.964 | 6.834 | 23.837 | 90.00 | 97.44 | 90.00 | -355288.299 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.168 | 7.091 | 24.144 | 90.00 | 96.21 | 90.00 | -2998.007 eV | 0.31% | 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.