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) | 6.946 | 25.889 | 7.767 | 90.00 | 123.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.766 | 24.720 | 7.161 | 90.00 | 120.62 | 90.00 | -781.715 eV | 2.77% | Download CIF |
| MACE-OFF | P21/c (14) | 6.855 | 25.002 | 7.519 | 90.00 | 123.02 | 90.00 | -103485.368 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 6.949 | 25.902 | 7.770 | 90.00 | 123.74 | 90.00 | -772.578 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.733 | 24.874 | 7.156 | 90.00 | 120.06 | 90.00 | -781.638 eV | 2.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.764 | 25.004 | 7.593 | 90.00 | 122.75 | 90.00 | -103485.286 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.828 | 25.779 | 7.777 | 90.00 | 123.24 | 90.00 | -772.540 eV | 0.42% | 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.