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) | 10.292 | 5.978 | 11.351 | 90.00 | 98.10 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.144 | 5.855 | 11.130 | 90.00 | 97.98 | 90.00 | -462.549 eV | 0.92% | Download CIF |
| MACE-OFF | P21 (4) | 10.145 | 5.850 | 11.189 | 90.00 | 97.14 | 90.00 | -53074.758 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21 (4) | 10.297 | 5.982 | 11.359 | 90.00 | 98.09 | 90.00 | -460.410 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 10.282 | 5.841 | 10.986 | 90.00 | 99.09 | 90.00 | -462.557 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.143 | 5.923 | 11.058 | 90.00 | 98.38 | 90.00 | -53074.728 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21 (4) | 10.341 | 6.046 | 11.189 | 90.00 | 99.83 | 90.00 | -460.381 eV | 0.67% | 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.