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) | 12.613 | 11.479 | 11.356 | 90.00 | 100.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.353 | 11.510 | 11.931 | 90.00 | 99.72 | 90.00 | -1117.026 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 12.440 | 11.165 | 11.387 | 90.00 | 99.41 | 90.00 | -144205.207 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21/c (14) | 12.653 | 11.564 | 11.441 | 90.00 | 100.10 | 90.00 | -1110.969 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.363 | 11.482 | 11.945 | 90.00 | 99.70 | 90.00 | -1117.015 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.452 | 11.160 | 11.381 | 90.00 | 99.70 | 90.00 | -144205.205 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.647 | 11.696 | 11.371 | 90.00 | 101.85 | 90.00 | -1110.782 eV | 0.54% | 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.