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) | 9.621 | 11.706 | 14.922 | 90.00 | 111.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.092 | 11.224 | 15.068 | 90.00 | 116.11 | 90.00 | -1064.420 eV | 2.13% | Download CIF |
| MACE-OFF | P21/c (14) | 9.479 | 11.403 | 14.940 | 90.00 | 111.41 | 90.00 | -135757.360 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 9.623 | 11.709 | 14.926 | 90.00 | 111.14 | 90.00 | -1061.763 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.472 | 14.015 | 14.474 | 90.00 | 113.40 | 90.00 | -1064.099 eV | 5.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.473 | 12.945 | 14.570 | 90.00 | 111.26 | 90.00 | -135756.899 kJ/mol | 4.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.748 | 13.075 | 14.619 | 90.00 | 110.99 | 90.00 | -1061.286 eV | 3.81% | 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.