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) | 6.426 | 17.080 | 8.539 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 6.088 | 16.456 | 8.769 | 90.00 | 90.00 | 90.00 | -586.737 eV | 1.94% | Download CIF |
| MACE-OFF | Pnma (62) | 6.404 | 16.841 | 8.460 | 90.00 | 90.00 | 90.00 | -94663.194 kJ/mol | 0.45% | Download CIF |
| UMA Best | Pnma (62) | 6.430 | 17.090 | 8.543 | 90.00 | 90.00 | 90.00 | -583.213 eV | 0.03% | Download CIF |
| GAFF+MACE | Pnma (62) | 6.703 | 16.182 | 8.239 | 90.00 | 90.00 | 90.00 | -586.867 eV | 2.18% | Download CIF |
| GAFF+MACE-OFF | Pnma (62) | 6.726 | 16.560 | 8.039 | 90.00 | 90.00 | 90.00 | -94662.703 kJ/mol | 2.26% | Download CIF |
| GAFF+UMA | Pnma (62) | 6.841 | 17.047 | 8.217 | 90.00 | 90.00 | 90.00 | -582.723 eV | 1.74% | 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.