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) | 7.474 | 6.101 | 14.771 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 7.116 | 6.476 | 15.625 | 90.00 | 90.00 | 90.00 | -426.013 eV | 2.79% | Download CIF |
| MACE-OFF | Pnma (62) | 7.355 | 5.891 | 14.650 | 90.00 | 90.00 | 90.00 | -64429.439 kJ/mol | 0.98% | Download CIF |
| UMA Best | Pnma (62) | 7.398 | 6.082 | 14.691 | 90.00 | 90.00 | 90.00 | -423.013 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.616 | 7.574 | 14.864 | 90.00 | 106.91 | 90.00 | -425.439 eV | 7.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.952 | 7.882 | 14.492 | 90.00 | 108.28 | 90.00 | -64429.387 kJ/mol | 10.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.175 | 7.467 | 15.190 | 90.00 | 110.04 | 90.00 | -422.977 eV | 8.96% | 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.