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) | 4.697 | 10.717 | 12.945 | 90.00 | 94.83 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.682 | 10.748 | 12.977 | 90.00 | 95.34 | 90.00 | -429.816 eV | 0.19% | Download CIF |
| MACE-OFF | P21 (4) | 4.453 | 10.716 | 12.847 | 90.00 | 91.01 | 90.00 | -52945.072 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21 (4) | 4.694 | 10.708 | 13.003 | 90.00 | 94.59 | 90.00 | -431.258 eV | 0.12% | Download CIF |
| GAFF+MACE | P21 (4) | 4.460 | 11.022 | 12.997 | 90.00 | 90.89 | 90.00 | -429.681 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.365 | 11.051 | 12.725 | 90.00 | 91.27 | 90.00 | -52945.059 kJ/mol | 2.31% | Download CIF |
| GAFF+UMA | P21 (4) | 4.543 | 10.988 | 13.091 | 90.00 | 91.25 | 90.00 | -431.205 eV | 1.49% | 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.