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) | 16.642 | 13.249 | 10.403 | 90.00 | 106.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.592 | 12.648 | 10.388 | 90.00 | 107.34 | 90.00 | -1446.893 eV | 0.89% | Download CIF |
| MACE-OFF | P21/c (14) | 16.072 | 12.861 | 10.277 | 90.00 | 105.51 | 90.00 | -164418.541 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 16.455 | 13.213 | 10.342 | 90.00 | 106.07 | 90.00 | -1441.832 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.620 | 12.630 | 10.358 | 90.00 | 107.20 | 90.00 | -1446.877 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.108 | 12.920 | 10.204 | 90.00 | 103.89 | 90.00 | -164418.377 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.381 | 13.066 | 10.337 | 90.00 | 104.54 | 90.00 | -1441.771 eV | 0.80% | 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.