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) | 7.695 | 14.909 | 12.522 | 90.00 | 91.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.566 | 13.321 | 13.634 | 90.00 | 96.81 | 90.00 | -978.249 eV | 4.00% | Download CIF |
| MACE-OFF | P21/c (14) | 7.597 | 14.802 | 12.348 | 90.00 | 92.22 | 90.00 | -119788.736 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 7.699 | 14.915 | 12.529 | 90.00 | 91.79 | 90.00 | -973.305 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.545 | 13.489 | 13.465 | 90.00 | 96.54 | 90.00 | -978.215 eV | 3.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.880 | 14.866 | 13.685 | 90.00 | 94.79 | 90.00 | -119788.566 kJ/mol | 3.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.129 | 14.956 | 13.826 | 90.00 | 95.87 | 90.00 | -973.168 eV | 3.39% | 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.