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) | 11.239 | 8.130 | 40.637 | 90.00 | 92.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.327 | 7.993 | 41.521 | 90.00 | 96.92 | 90.00 | -1202.051 eV | 9.81% | Download CIF |
| MACE-OFF | P21/c (14) | 10.811 | 7.961 | 40.411 | 90.00 | 93.67 | 90.00 | -246497.799 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 11.240 | 8.131 | 40.649 | 90.00 | 92.59 | 90.00 | -2390.943 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.278 | 8.522 | 38.936 | 90.00 | 97.52 | 90.00 | -2403.405 eV | 10.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.358 | 8.166 | 38.837 | 90.00 | 97.56 | 90.00 | -246498.319 kJ/mol | 10.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.469 | 8.275 | 39.512 | 90.00 | 97.48 | 90.00 | -2390.893 eV | 9.77% | 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.