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) | 5.617 | 18.699 | 13.553 | 90.00 | 103.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.665 | 18.142 | 12.491 | 90.00 | 103.89 | 90.00 | -920.596 eV | 1.95% | Download CIF |
| MACE-OFF | P21/c (14) | 5.408 | 18.432 | 13.046 | 90.00 | 103.65 | 90.00 | -106144.729 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 5.587 | 18.592 | 13.512 | 90.00 | 103.92 | 90.00 | -916.439 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.664 | 18.143 | 12.496 | 90.00 | 103.88 | 90.00 | -920.595 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.442 | 18.667 | 12.924 | 90.00 | 104.72 | 90.00 | -106144.661 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.603 | 18.729 | 13.225 | 90.00 | 104.96 | 90.00 | -916.347 eV | 0.57% | 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.