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) | 11.285 | 21.933 | 8.829 | 90.00 | 91.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.172 | 21.810 | 8.666 | 90.00 | 90.87 | 90.00 | -1367.730 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 11.218 | 21.614 | 8.556 | 90.00 | 92.08 | 90.00 | -182312.202 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 11.289 | 21.941 | 8.829 | 90.00 | 91.62 | 90.00 | -1365.047 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.627 | 22.439 | 8.034 | 90.00 | 90.45 | 90.00 | -1367.974 eV | 2.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.308 | 22.099 | 8.279 | 90.00 | 90.87 | 90.00 | -182312.231 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.369 | 22.508 | 8.397 | 90.00 | 91.25 | 90.00 | -1364.925 eV | 1.41% | 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.