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) | 9.654 | 23.949 | 11.861 | 90.00 | 119.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.887 | 23.130 | 11.643 | 90.00 | 121.99 | 90.00 | -1615.347 eV | 1.47% | Download CIF |
| MACE-OFF | P21/c (14) | 9.377 | 23.376 | 11.502 | 90.00 | 120.70 | 90.00 | -144731.648 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 9.660 | 23.926 | 11.806 | 90.00 | 120.44 | 90.00 | -1609.664 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.769 | 23.681 | 11.541 | 90.00 | 121.46 | 90.00 | -1614.946 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.536 | 23.593 | 11.340 | 90.00 | 121.08 | 90.00 | -144731.592 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.651 | 23.916 | 11.551 | 90.00 | 120.50 | 90.00 | -1609.673 eV | 0.51% | 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.