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) | 11.441 | 3.781 | 22.190 | 90.00 | 113.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.353 | 3.756 | 22.016 | 90.00 | 113.76 | 90.00 | -605.560 eV | 0.41% | Download CIF |
| MACE-OFF | P21/c (14) | 11.361 | 3.660 | 21.937 | 90.00 | 113.76 | 90.00 | -70399.998 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 11.453 | 3.783 | 22.199 | 90.00 | 113.27 | 90.00 | -603.765 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.366 | 3.824 | 21.634 | 90.00 | 113.88 | 90.00 | -605.585 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.387 | 3.677 | 21.546 | 90.00 | 113.22 | 90.00 | -70399.951 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.467 | 3.821 | 21.825 | 90.00 | 112.41 | 90.00 | -603.717 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.