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 (4) | 8.291 | 5.801 | 15.836 | 90.00 | 103.81 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.942 | 5.696 | 15.138 | 90.00 | 101.08 | 90.00 | -462.051 eV | 1.99% | Download CIF |
| MACE-OFF | P21 (4) | 8.079 | 5.646 | 15.498 | 90.00 | 103.39 | 90.00 | -53074.463 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21 (4) | 8.294 | 5.804 | 15.848 | 90.00 | 103.80 | 90.00 | -460.284 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 7.907 | 5.721 | 14.960 | 90.00 | 102.71 | 90.00 | -462.024 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.062 | 5.743 | 14.892 | 90.00 | 104.40 | 90.00 | -53074.468 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P21 (4) | 8.130 | 5.913 | 14.954 | 90.00 | 104.47 | 90.00 | -460.239 eV | 1.63% | 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.