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) | 8.937 | 6.262 | 11.875 | 90.00 | 112.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.869 | 6.243 | 11.767 | 90.00 | 112.51 | 90.00 | -423.866 eV | 0.36% | Download CIF |
| MACE-OFF | P21/c (14) | 8.829 | 6.216 | 11.743 | 90.00 | 112.22 | 90.00 | -75657.419 kJ/mol | 0.51% | Download CIF |
| UMA Best | P21/c (14) | 9.005 | 6.307 | 11.908 | 90.00 | 112.26 | 90.00 | -422.316 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.584 | 6.203 | 11.767 | 90.00 | 124.42 | 90.00 | -423.605 eV | 2.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.832 | 6.219 | 11.695 | 90.00 | 112.81 | 90.00 | -75657.417 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.975 | 6.151 | 11.893 | 90.00 | 122.40 | 90.00 | -422.068 eV | 3.20% | 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.