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) | 8.255 | 12.294 | 16.461 | 102.66 | 103.63 | 91.04 | - | - | Download CIF |
| MACE | P-1 (2) | 8.341 | 12.250 | 16.209 | 103.93 | 104.80 | 91.39 | -1043.568 eV | 0.75% | Download CIF |
| MACE-OFF | P-1 (2) | 7.884 | 12.106 | 16.130 | 75.98 | 76.16 | 89.14 | -110318.334 kJ/mol | 6.53% | Download CIF |
| UMA Best | P-1 (2) | 8.257 | 12.297 | 16.464 | 102.67 | 103.62 | 91.02 | -1039.121 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.890 | 12.198 | 15.649 | 102.30 | 104.28 | 95.25 | -1043.285 eV | 2.72% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.440 | 11.845 | 15.736 | 77.31 | 77.08 | 89.52 | -110317.932 kJ/mol | 6.66% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.724 | 12.006 | 15.925 | 101.38 | 103.42 | 91.60 | -1038.734 eV | 2.07% | 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.