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) | 10.078 | 22.709 | 11.701 | 90.00 | 118.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.884 | 21.910 | 11.558 | 90.00 | 116.74 | 90.00 | -1598.231 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 9.951 | 22.280 | 11.416 | 90.00 | 119.17 | 90.00 | -190541.790 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 10.055 | 22.653 | 11.664 | 90.00 | 117.92 | 90.00 | -1593.878 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.745 | 20.424 | 11.400 | 90.00 | 116.89 | 90.00 | -1598.323 eV | 3.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.428 | 21.245 | 11.240 | 90.00 | 118.00 | 90.00 | -190541.859 kJ/mol | 2.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.973 | 21.614 | 11.127 | 90.00 | 118.85 | 90.00 | -1593.512 eV | 3.16% | 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.