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) | 7.481 | 13.082 | 18.039 | 90.00 | 111.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.125 | 12.709 | 17.649 | 90.00 | 103.07 | 90.00 | -1150.138 eV | 2.36% | Download CIF |
| MACE-OFF | P21/c (14) | 7.381 | 12.604 | 17.849 | 90.00 | 110.83 | 90.00 | -136979.023 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 7.426 | 13.129 | 18.088 | 90.00 | 111.20 | 90.00 | -1144.040 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.146 | 12.757 | 17.340 | 90.00 | 100.46 | 90.00 | -1150.131 eV | 2.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.327 | 12.719 | 17.258 | 90.00 | 101.23 | 90.00 | -136978.900 kJ/mol | 2.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.352 | 13.177 | 17.590 | 90.00 | 101.57 | 90.00 | -1143.928 eV | 1.70% | 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.