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) | 9.370 | 10.197 | 13.714 | 90.00 | 116.79 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 9.370 | 10.197 | 13.714 | 90.00 | 116.79 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 9.142 | 10.130 | 13.821 | 90.00 | 117.96 | 90.00 | -146018.060 kJ/mol | 0.75% | Download CIF |
| UMA | P21/c (14) | 9.595 | 10.256 | 13.950 | 90.00 | 116.75 | 90.00 | -706.379 eV | 0.79% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.370 | 10.197 | 13.714 | 90.00 | 116.79 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.149 | 10.011 | 14.094 | 90.00 | 118.68 | 90.00 | -146018.053 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.989 | 10.058 | 13.971 | 90.00 | 117.37 | 90.00 | -706.390 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.