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) | 7.722 | 15.513 | 17.111 | 90.00 | 110.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.383 | 15.901 | 16.605 | 90.00 | 107.36 | 90.00 | -1270.005 eV | 1.89% | Download CIF |
| MACE-OFF | P21/c (14) | 7.606 | 15.561 | 16.566 | 90.00 | 111.23 | 90.00 | -149368.326 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 7.697 | 15.526 | 17.081 | 90.00 | 110.29 | 90.00 | -1264.143 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.348 | 15.983 | 16.654 | 90.00 | 103.44 | 90.00 | -1270.153 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.627 | 15.558 | 16.652 | 90.00 | 111.02 | 90.00 | -149368.332 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.706 | 15.635 | 17.191 | 90.00 | 110.10 | 90.00 | -1263.949 eV | 0.25% | 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.