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) | 7.149 | 25.354 | 10.279 | 90.00 | 95.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.255 | 25.264 | 10.091 | 90.00 | 91.13 | 90.00 | -1209.044 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 6.999 | 25.162 | 10.198 | 90.00 | 94.09 | 90.00 | -144428.998 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 7.159 | 25.383 | 10.277 | 90.00 | 95.58 | 90.00 | -1203.847 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.218 | 25.409 | 10.089 | 90.00 | 91.06 | 90.00 | -1209.051 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.954 | 25.310 | 10.165 | 90.00 | 93.29 | 90.00 | -144428.987 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.285 | 25.724 | 10.201 | 90.00 | 95.58 | 90.00 | -1203.537 eV | 0.69% | 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.