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 | P21/c (14) | 4.242 | 12.888 | 33.801 | 90.00 | 91.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.125 | 12.907 | 33.972 | 90.00 | 92.09 | 90.00 | -1192.279 eV | 0.62% | Download CIF |
| MACE-OFF | P21/c (14) | 4.092 | 12.808 | 33.327 | 90.00 | 93.24 | 90.00 | -128008.241 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 4.243 | 12.892 | 33.813 | 90.00 | 91.56 | 90.00 | -1185.928 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.217 | 12.925 | 33.323 | 90.00 | 92.03 | 90.00 | -1192.160 eV | 0.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.247 | 12.718 | 32.233 | 90.00 | 96.88 | 90.00 | -128008.390 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.325 | 12.935 | 32.867 | 90.00 | 94.74 | 90.00 | -1185.716 eV | 1.14% | 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.