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) | 7.941 | 12.711 | 11.136 | 90.00 | 90.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.779 | 12.569 | 10.937 | 90.00 | 90.29 | 90.00 | -759.768 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 7.805 | 12.500 | 11.008 | 90.00 | 90.59 | 90.00 | -97452.587 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21/c (14) | 7.941 | 12.713 | 11.141 | 90.00 | 90.91 | 90.00 | -756.768 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.815 | 12.517 | 10.865 | 90.00 | 90.15 | 90.00 | -759.785 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.868 | 12.386 | 11.012 | 90.00 | 91.01 | 90.00 | -97452.582 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.050 | 12.451 | 11.260 | 90.00 | 93.06 | 90.00 | -756.620 eV | 0.95% | 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.