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 | C2/c (15) | 61.798 | 3.849 | 14.179 | 90.00 | 101.99 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 61.869 | 3.821 | 13.813 | 90.00 | 101.58 | 90.00 | -2099.260 eV | 0.61% | Download CIF |
| MACE-OFF | C2/c (15) | 60.674 | 3.717 | 14.013 | 90.00 | 102.02 | 90.00 | -289564.034 kJ/mol | 1.07% | Download CIF |
| UMA | C2/c (15) | 62.133 | 4.023 | 13.214 | 90.00 | 100.54 | 90.00 | -1510.648 eV | 2.11% | Download CIF |
| GAFF+MACE | C2/c (15) | 61.995 | 3.806 | 13.711 | 90.00 | 102.47 | 90.00 | -2099.646 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 60.707 | 3.718 | 14.010 | 90.00 | 102.14 | 90.00 | -289564.040 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 61.784 | 3.866 | 14.146 | 90.00 | 102.05 | 90.00 | -2093.374 eV | 0.12% | 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.