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) | 16.430 | 6.926 | 15.304 | 90.00 | 92.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.771 | 7.313 | 14.991 | 90.00 | 90.02 | 90.00 | -1184.309 eV | 2.13% | Download CIF |
| MACE-OFF | P21/c (14) | 15.999 | 6.758 | 15.139 | 90.00 | 92.18 | 90.00 | -132644.309 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 16.437 | 6.927 | 15.310 | 90.00 | 92.06 | 90.00 | -1180.749 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.404 | 7.113 | 14.905 | 90.00 | 94.03 | 90.00 | -1184.068 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.346 | 6.647 | 14.967 | 90.00 | 94.25 | 90.00 | -132644.289 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.863 | 6.802 | 15.099 | 90.00 | 94.41 | 90.00 | -1180.737 eV | 1.18% | 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.