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) | 15.932 | 11.882 | 15.258 | 90.00 | 103.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.292 | 11.774 | 15.067 | 90.00 | 103.23 | 90.00 | -1906.462 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 15.673 | 11.677 | 14.905 | 90.00 | 104.24 | 90.00 | -205490.537 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 15.934 | 11.844 | 15.192 | 90.00 | 103.80 | 90.00 | -1901.619 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.332 | 11.717 | 15.001 | 90.00 | 103.19 | 90.00 | -1906.442 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.664 | 11.589 | 14.886 | 90.00 | 104.13 | 90.00 | -205490.543 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.866 | 11.683 | 15.129 | 90.00 | 103.46 | 90.00 | -1901.587 eV | 0.50% | 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.