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) | 11.674 | 6.348 | 13.993 | 90.00 | 107.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.463 | 6.317 | 14.190 | 90.00 | 106.34 | 90.00 | -567.017 eV | 0.68% | Download CIF |
| MACE-OFF | P21/c (14) | 11.432 | 6.217 | 13.742 | 90.00 | 107.26 | 90.00 | -119870.899 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 11.806 | 6.419 | 14.173 | 90.00 | 107.00 | 90.00 | -568.106 eV | 0.59% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.675 | 5.791 | 16.180 | 90.00 | 103.33 | 90.00 | -566.746 eV | 5.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.306 | 6.184 | 13.855 | 90.00 | 106.60 | 90.00 | -119870.897 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.761 | 6.143 | 15.846 | 90.00 | 101.91 | 90.00 | -567.900 eV | 4.52% | 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.