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) | 23.384 | 7.848 | 25.527 | 90.00 | 121.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 23.248 | 7.583 | 25.342 | 90.00 | 121.03 | 90.00 | -2605.175 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 23.059 | 7.726 | 25.077 | 90.00 | 120.50 | 90.00 | -290983.261 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 23.317 | 7.786 | 25.437 | 90.00 | 120.89 | 90.00 | -2599.605 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 23.018 | 7.468 | 25.291 | 90.00 | 120.49 | 90.00 | -2605.430 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 22.868 | 7.541 | 25.014 | 90.00 | 120.62 | 90.00 | -290983.353 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 23.201 | 7.597 | 25.337 | 90.00 | 120.56 | 90.00 | -2599.343 eV | 0.83% | 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.