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) | 11.390 | 9.705 | 13.072 | 90.00 | 106.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.462 | 9.673 | 12.715 | 90.00 | 108.67 | 90.00 | -900.959 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 11.183 | 9.483 | 12.609 | 90.00 | 106.21 | 90.00 | -95633.912 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 11.448 | 9.627 | 12.939 | 90.00 | 106.55 | 90.00 | -896.650 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.550 | 10.724 | 11.649 | 90.00 | 102.03 | 90.00 | -901.003 eV | 5.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.617 | 10.526 | 11.678 | 90.00 | 102.19 | 90.00 | -95633.884 kJ/mol | 4.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.562 | 11.154 | 11.394 | 90.00 | 100.15 | 90.00 | -896.525 eV | 6.43% | 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.