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) | 3.824 | 16.595 | 9.756 | 90.00 | 103.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.547 | 16.255 | 9.470 | 90.00 | 96.87 | 90.00 | -395.479 eV | 2.61% | Download CIF |
| MACE-OFF | P21/c (14) | 3.646 | 16.563 | 9.542 | 90.00 | 104.65 | 90.00 | -58974.341 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 3.830 | 16.535 | 9.746 | 90.00 | 102.86 | 90.00 | -392.359 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.535 | 16.234 | 9.503 | 90.00 | 96.04 | 90.00 | -395.479 eV | 2.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.699 | 16.568 | 9.489 | 90.00 | 107.71 | 90.00 | -58974.346 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.890 | 16.378 | 9.736 | 90.00 | 102.46 | 90.00 | -392.328 eV | 0.60% | 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.