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) | 13.707 | 4.524 | 23.718 | 90.00 | 97.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.585 | 4.497 | 23.327 | 90.00 | 99.49 | 90.00 | -977.948 eV | 0.68% | Download CIF |
| MACE-OFF | P21/c (14) | 13.675 | 4.844 | 21.318 | 90.00 | 95.80 | 90.00 | -135635.629 kJ/mol | 3.09% | Download CIF |
| UMA Best | P21/c (14) | 13.721 | 4.525 | 23.740 | 90.00 | 97.76 | 90.00 | -973.659 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.729 | 4.540 | 23.236 | 90.00 | 99.26 | 90.00 | -977.835 eV | 0.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.547 | 4.708 | 22.932 | 90.00 | 95.99 | 90.00 | -135634.925 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.797 | 4.499 | 23.926 | 90.00 | 97.78 | 90.00 | -973.522 eV | 0.35% | 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.