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) | 16.710 | 7.627 | 20.975 | 90.00 | 125.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.189 | 7.594 | 20.685 | 90.00 | 125.35 | 90.00 | -1459.496 eV | 0.84% | Download CIF |
| MACE-OFF | P21/c (14) | 16.799 | 7.556 | 19.775 | 90.00 | 125.90 | 90.00 | -156096.921 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 16.676 | 7.616 | 20.941 | 90.00 | 125.55 | 90.00 | -1455.372 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.087 | 7.630 | 20.657 | 90.00 | 125.31 | 90.00 | -1459.497 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.606 | 7.351 | 20.591 | 90.00 | 125.68 | 90.00 | -157806.940 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.648 | 7.575 | 20.778 | 90.00 | 125.22 | 90.00 | -1455.163 eV | 0.37% | 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.