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) | 17.016 | 5.061 | 31.749 | 90.00 | 114.76 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 17.042 | 5.047 | 31.665 | 90.00 | 114.27 | 90.00 | -1679.421 eV | 0.16% | Download CIF |
| MACE-OFF | P21/c (14) | 16.575 | 5.340 | 29.483 | 90.00 | 114.26 | 90.00 | -205166.070 kJ/mol | 2.59% | Download CIF |
| UMA | P21/c (14) | 16.987 | 5.131 | 31.605 | 90.00 | 114.03 | 90.00 | -1677.565 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.007 | 5.266 | 31.761 | 90.00 | 108.86 | 90.00 | -1678.977 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 16.282 | 5.405 | 27.513 | 90.00 | 100.25 | 90.00 | -205165.988 kJ/mol | 5.42% | Download CIF |
| GAFF+UMA | P21 (4) | 15.787 | 5.459 | 30.336 | 90.00 | 102.38 | 90.00 | -1677.364 eV | 4.40% | 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.