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) | 5.056 | 6.308 | 12.990 | 90.00 | 107.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.441 | 9.406 | 8.651 | 90.00 | 93.51 | 90.00 | -262.118 eV | 16.33% | Download CIF |
| MACE-OFF | P21/c (14) | 4.940 | 6.293 | 12.873 | 90.00 | 108.27 | 90.00 | -48598.510 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 5.105 | 6.388 | 12.906 | 90.00 | 107.41 | 90.00 | -262.406 eV | 0.51% | Download CIF |
| GAFF+MACE | P21 (4) | 5.433 | 9.427 | 8.659 | 90.00 | 93.49 | 90.00 | -262.116 eV | 16.35% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.794 | 6.561 | 12.058 | 90.00 | 91.26 | 90.00 | -48598.511 kJ/mol | 4.25% | Download CIF |
| GAFF+UMA | P21 (4) | 5.103 | 7.171 | 11.480 | 90.00 | 95.64 | 90.00 | -262.319 eV | 5.49% | 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.