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 | P-1 (2) | 8.836 | 11.140 | 11.478 | 96.46 | 101.64 | 92.51 | - | - | Download CIF |
| MACE | P-1 (2) | 8.660 | 10.875 | 11.404 | 94.81 | 102.77 | 91.17 | -741.859 eV | 1.22% | Download CIF |
| MACE-OFF | P-1 (2) | 8.634 | 10.816 | 11.419 | 97.04 | 100.84 | 92.62 | -96031.348 kJ/mol | 1.09% | Download CIF |
| UMA Best | P-1 (2) | 8.837 | 11.143 | 11.486 | 96.46 | 101.61 | 92.52 | -737.999 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.596 | 10.832 | 11.573 | 94.68 | 103.31 | 91.37 | -741.858 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.724 | 10.723 | 11.451 | 97.16 | 100.88 | 93.69 | -96031.343 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.916 | 11.007 | 11.474 | 97.18 | 101.27 | 94.40 | -737.926 eV | 0.63% | 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.