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 | C2/c (15) | 29.716 | 5.913 | 16.378 | 90.00 | 112.64 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 30.358 | 5.520 | 15.696 | 90.00 | 112.10 | 90.00 | -1815.931 eV | 2.21% | Download CIF |
| MACE-OFF | C2/c (15) | 30.047 | 5.842 | 15.932 | 90.00 | 113.73 | 90.00 | -302237.338 kJ/mol | 0.94% | Download CIF |
| UMA Best | C2/c (15) | 29.863 | 5.959 | 16.507 | 90.00 | 112.03 | 90.00 | -1805.746 eV | 0.40% | Download CIF |
| GAFF+MACE | C2/c (15) | 30.182 | 5.479 | 15.794 | 90.00 | 111.96 | 90.00 | -1817.762 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 30.418 | 5.863 | 15.567 | 90.00 | 112.84 | 90.00 | -302237.324 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | C2/c (15) | 30.821 | 5.958 | 16.114 | 90.00 | 112.03 | 90.00 | -1805.465 eV | 1.07% | 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.