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) | 7.859 | 11.883 | 15.572 | 90.00 | 101.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.517 | 11.795 | 16.381 | 90.00 | 106.78 | 90.00 | -1023.870 eV | 2.17% | Download CIF |
| MACE-OFF | P21/c (14) | 7.758 | 11.696 | 15.453 | 90.00 | 101.64 | 90.00 | -119902.636 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21/c (14) | 7.879 | 11.904 | 15.614 | 90.00 | 101.90 | 90.00 | -1022.321 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.516 | 11.802 | 16.375 | 90.00 | 106.77 | 90.00 | -1023.871 eV | 2.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.835 | 11.653 | 15.334 | 90.00 | 101.35 | 90.00 | -119902.654 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.944 | 11.876 | 15.527 | 90.00 | 101.56 | 90.00 | -1022.300 eV | 0.26% | 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.