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) | 13.684 | 6.787 | 11.559 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 13.030 | 7.039 | 11.255 | 90.00 | 90.00 | 90.00 | -690.084 eV | 1.85% | Download CIF |
| MACE-OFF | Pnma (62) | 13.263 | 6.645 | 11.508 | 90.00 | 90.00 | 90.00 | -93169.574 kJ/mol | 0.94% | Download CIF |
| UMA Best | Pnma (62) | 13.692 | 6.789 | 11.578 | 90.00 | 90.00 | 90.00 | -689.814 eV | 0.04% | Download CIF |
| GAFF+MACE | Pnma (62) | 12.810 | 6.976 | 11.344 | 90.00 | 90.00 | 90.00 | -690.014 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | Pnma (62) | 13.207 | 6.642 | 11.541 | 90.00 | 90.00 | 90.00 | -93169.568 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | Pnma (62) | 13.220 | 6.665 | 11.828 | 90.00 | 90.00 | 90.00 | -689.783 eV | 1.25% | 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.