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) | 4.018 | 15.554 | 14.383 | 90.00 | 103.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.971 | 15.372 | 14.201 | 90.00 | 104.88 | 90.00 | -628.546 eV | 0.75% | Download CIF |
| MACE-OFF | P21/c (14) | 3.507 | 16.586 | 12.825 | 90.00 | 100.88 | 90.00 | -77542.834 kJ/mol | 5.24% | Download CIF |
| UMA Best | P21/c (14) | 4.026 | 15.552 | 14.396 | 90.00 | 103.20 | 90.00 | -625.574 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.955 | 15.493 | 14.189 | 90.00 | 104.74 | 90.00 | -628.501 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.930 | 15.455 | 13.707 | 90.00 | 101.11 | 90.00 | -78118.400 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.054 | 15.526 | 14.363 | 90.00 | 103.42 | 90.00 | -625.476 eV | 0.22% | 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.