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) | 10.159 | 8.256 | 19.563 | 90.00 | 105.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.151 | 8.221 | 19.517 | 90.00 | 105.20 | 90.00 | -1075.226 eV | 0.13% | Download CIF |
| MACE-OFF | P21/c (14) | 10.573 | 7.932 | 19.154 | 90.00 | 108.27 | 90.00 | -134418.923 kJ/mol | 1.96% | Download CIF |
| UMA Best | P21/c (14) | 10.163 | 8.255 | 19.573 | 90.00 | 105.29 | 90.00 | -1072.051 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.689 | 8.073 | 18.919 | 90.00 | 109.17 | 90.00 | -1075.237 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.639 | 8.087 | 19.046 | 90.00 | 110.74 | 90.00 | -134418.850 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.861 | 7.994 | 19.153 | 90.00 | 108.98 | 90.00 | -1071.966 eV | 2.38% | 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.