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/c (14) | 12.399 | 7.484 | 12.281 | 90.00 | 101.43 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 12.402 | 7.482 | 12.290 | 90.00 | 101.41 | 90.00 | -766.696 eV | 0.02% | Download CIF |
| MACE-OFF | P21/c (14) | 12.293 | 7.238 | 12.006 | 90.00 | 101.36 | 90.00 | -93408.558 kJ/mol | 1.07% | Download CIF |
| UMA | P21/c (14) | 12.406 | 7.487 | 12.293 | 90.00 | 101.43 | 90.00 | -764.512 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.622 | 7.337 | 12.105 | 90.00 | 101.76 | 90.00 | -766.764 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.424 | 7.151 | 12.036 | 90.00 | 102.08 | 90.00 | -93408.539 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.583 | 7.388 | 12.419 | 90.00 | 102.91 | 90.00 | -764.476 eV | 0.78% | 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.