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 | P21 (4) | 6.173 | 8.628 | 18.229 | 90.00 | 95.81 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.023 | 8.713 | 17.992 | 90.00 | 93.73 | 90.00 | -632.800 eV | 0.98% | Download CIF |
| MACE-OFF | P21 (4) | 6.076 | 8.187 | 18.362 | 90.00 | 95.92 | 90.00 | -75654.065 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21 (4) | 6.174 | 8.629 | 18.253 | 90.00 | 95.79 | 90.00 | -629.742 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 6.110 | 8.572 | 18.300 | 90.00 | 94.64 | 90.00 | -632.479 eV | 0.45% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.087 | 8.201 | 18.436 | 90.00 | 96.62 | 90.00 | -75653.966 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21 (4) | 6.185 | 8.396 | 18.529 | 90.00 | 96.51 | 90.00 | -629.700 eV | 0.82% | 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.