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 (4) | 10.849 | 7.848 | 18.952 | 90.00 | 98.26 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.937 | 7.669 | 18.259 | 90.00 | 100.32 | 90.00 | -1034.105 eV | 1.32% | Download CIF |
| MACE-OFF | P21 (4) | 10.903 | 7.770 | 17.996 | 90.00 | 102.26 | 90.00 | -132589.680 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21 (4) | 10.854 | 7.851 | 18.955 | 90.00 | 98.26 | 90.00 | -1032.118 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 11.089 | 7.844 | 17.441 | 90.00 | 99.38 | 90.00 | -1033.938 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.207 | 7.856 | 17.151 | 90.00 | 99.15 | 90.00 | -132589.521 kJ/mol | 2.23% | Download CIF |
| GAFF+UMA | P21 (4) | 11.398 | 7.923 | 17.432 | 90.00 | 97.07 | 90.00 | -1031.887 eV | 2.45% | 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.