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) | 14.002 | 5.930 | 17.331 | 90.00 | 99.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.969 | 5.969 | 16.882 | 90.00 | 99.39 | 90.00 | -940.570 eV | 0.62% | Download CIF |
| MACE-OFF | P21/c (14) | 12.078 | 5.643 | 16.885 | 90.00 | 101.23 | 90.00 | -86423.038 kJ/mol | 3.66% | Download CIF |
| UMA Best | P21/c (14) | 14.000 | 5.928 | 17.321 | 90.00 | 99.84 | 90.00 | -937.071 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.876 | 5.920 | 17.301 | 90.00 | 97.97 | 90.00 | -940.185 eV | 0.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.373 | 5.867 | 17.217 | 90.00 | 97.74 | 90.00 | -87710.537 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.922 | 5.940 | 17.454 | 90.00 | 98.40 | 90.00 | -936.882 eV | 0.37% | 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.