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) | 10.275 | 12.209 | 10.319 | 90.00 | 111.24 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.191 | 12.138 | 10.389 | 90.00 | 111.31 | 90.00 | -801.483 eV | 0.35% | Download CIF |
| MACE-OFF | P21 (4) | 10.002 | 12.033 | 10.121 | 90.00 | 110.38 | 90.00 | -94494.411 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21 (4) | 10.289 | 12.230 | 10.323 | 90.00 | 111.19 | 90.00 | -796.942 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 10.202 | 12.096 | 10.547 | 90.00 | 112.30 | 90.00 | -801.500 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.952 | 12.162 | 10.188 | 90.00 | 109.99 | 90.00 | -94494.348 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21 (4) | 10.183 | 12.436 | 10.296 | 90.00 | 109.95 | 90.00 | -796.839 eV | 0.61% | 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.