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) | 7.477 | 6.102 | 14.767 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 7.117 | 6.476 | 15.624 | 90.00 | 90.00 | 90.00 | -426.013 eV | 2.79% | Download CIF |
| MACE-OFF | Pnma (62) | 7.354 | 5.891 | 14.650 | 90.00 | 90.00 | 90.00 | -64429.440 kJ/mol | 0.98% | Download CIF |
| UMA Best | Pnma (62) | 7.398 | 6.082 | 14.688 | 90.00 | 90.00 | 90.00 | -423.013 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.617 | 7.574 | 14.858 | 90.00 | 106.90 | 90.00 | -425.438 eV | 7.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.949 | 7.884 | 14.502 | 90.00 | 108.34 | 90.00 | -64429.393 kJ/mol | 10.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.174 | 7.466 | 15.195 | 90.00 | 110.05 | 90.00 | -422.977 eV | 8.97% | 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.