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) | 7.798 | 13.888 | 7.673 | 90.00 | 110.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.575 | 13.580 | 7.600 | 90.00 | 110.56 | 90.00 | -514.567 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 7.706 | 13.656 | 7.377 | 90.00 | 109.85 | 90.00 | -64264.181 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 7.756 | 13.851 | 7.592 | 90.00 | 110.71 | 90.00 | -512.779 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.224 | 13.498 | 7.799 | 90.00 | 106.13 | 90.00 | -514.659 eV | 2.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.642 | 13.850 | 7.152 | 90.00 | 107.40 | 90.00 | -64264.201 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.691 | 14.066 | 7.392 | 90.00 | 108.61 | 90.00 | -512.747 eV | 1.26% | 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.