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 | C2221 (20) | 6.159 | 18.715 | 15.977 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | C2221 (20) | 6.139 | 18.527 | 16.020 | 90.00 | 90.00 | 90.00 | -1280.040 eV | 0.27% | Download CIF |
| MACE-OFF | C2221 (20) | 5.842 | 18.140 | 15.314 | 90.00 | 90.00 | 90.00 | -132448.417 kJ/mol | 2.06% | Download CIF |
| UMA Best | C2221 (20) | 6.155 | 18.738 | 15.903 | 90.00 | 90.00 | 90.00 | -1276.039 eV | 0.11% | Download CIF |
| GAFF+MACE | C2 (5) | 18.723 | 5.992 | 16.018 | 90.00 | 90.03 | 90.00 | -1279.793 eV | 45.37% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 18.218 | 5.870 | 15.306 | 90.00 | 90.03 | 90.00 | -132448.376 kJ/mol | 44.77% | Download CIF |
| GAFF+UMA | C2 (5) | 18.947 | 6.054 | 15.725 | 90.00 | 90.07 | 90.00 | -1275.941 eV | 46.15% | 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.