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) | 5.336 | 9.480 | 8.319 | 90.00 | 106.99 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.402 | 9.098 | 9.317 | 90.00 | 106.27 | 90.00 | -255.858 eV | 2.94% | Download CIF |
| MACE-OFF Best | P21 (4) | 5.324 | 9.347 | 8.328 | 90.00 | 106.37 | 90.00 | -50405.487 kJ/mol | 0.35% | Download CIF |
| UMA | P21 (4) | 5.421 | 9.521 | 8.483 | 90.00 | 106.80 | 90.00 | -254.366 eV | 0.69% | Download CIF |
| GAFF+MACE | P21 (4) | 5.402 | 9.007 | 9.433 | 90.00 | 106.41 | 90.00 | -255.857 eV | 3.32% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.165 | 9.305 | 8.523 | 90.00 | 104.46 | 90.00 | -50405.499 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21 (4) | 5.234 | 9.512 | 8.779 | 90.00 | 105.12 | 90.00 | -254.359 eV | 1.47% | 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.