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) | 7.036 | 23.049 | 18.453 | 90.00 | 97.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.229 | 22.899 | 17.935 | 90.00 | 97.81 | 90.00 | -1875.631 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 6.761 | 22.834 | 18.123 | 90.00 | 97.07 | 90.00 | -179602.467 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 7.036 | 23.060 | 18.458 | 90.00 | 97.00 | 90.00 | -1869.308 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.358 | 22.880 | 17.568 | 90.00 | 95.98 | 90.00 | -1875.431 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.886 | 22.828 | 17.971 | 90.00 | 95.03 | 90.00 | -179602.443 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.963 | 23.268 | 18.341 | 90.00 | 95.92 | 90.00 | -1869.145 eV | 0.53% | 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.