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 | Pnma (62) | 22.589 | 7.010 | 9.632 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 22.592 | 6.885 | 9.546 | 90.00 | 90.00 | 90.00 | -979.356 eV | 0.45% | Download CIF |
| MACE-OFF | Pnma (62) | 22.305 | 6.615 | 9.551 | 90.00 | 90.00 | 90.00 | -114296.375 kJ/mol | 1.29% | Download CIF |
| UMA Best | Pnma (62) | 22.619 | 6.990 | 9.645 | 90.00 | 90.00 | 90.00 | -976.874 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.871 | 22.897 | 11.594 | 90.00 | 124.98 | 90.00 | -979.663 eV | 56.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.615 | 22.272 | 11.453 | 90.00 | 123.81 | 90.00 | -114296.342 kJ/mol | 54.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.893 | 22.674 | 11.373 | 90.00 | 122.41 | 90.00 | -976.773 eV | 54.83% | 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.