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 | Pnma (62) | 6.834 | 13.863 | 8.779 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pnma (62) | 6.842 | 13.743 | 8.743 | 90.00 | 90.00 | 90.00 | -535.671 eV | 0.23% | Download CIF |
| MACE-OFF | Pnma (62) | 6.733 | 13.640 | 8.865 | 90.00 | 90.00 | 90.00 | -100047.972 kJ/mol | 0.68% | Download CIF |
| UMA | Pnma (62) | 6.906 | 13.981 | 8.849 | 90.00 | 90.00 | 90.00 | -534.596 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.446 | 7.135 | 15.140 | 90.00 | 114.62 | 90.00 | -535.964 eV | 26.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.492 | 6.964 | 15.235 | 90.00 | 117.37 | 90.00 | -100048.013 kJ/mol | 27.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.736 | 7.268 | 15.541 | 90.00 | 117.61 | 90.00 | -534.071 eV | 27.96% | 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.