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) | 12.260 | 9.818 | 16.799 | 90.00 | 118.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.309 | 9.739 | 16.301 | 90.00 | 121.42 | 90.00 | -1219.448 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 12.138 | 9.443 | 16.524 | 90.00 | 119.98 | 90.00 | -132780.262 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 12.263 | 9.824 | 16.802 | 90.00 | 118.24 | 90.00 | -1214.199 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.276 | 9.775 | 16.291 | 90.00 | 121.80 | 90.00 | -1219.484 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.314 | 9.554 | 16.491 | 90.00 | 122.32 | 90.00 | -132780.118 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.490 | 9.747 | 16.606 | 90.00 | 121.69 | 90.00 | -1214.126 eV | 0.94% | 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.