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) | 3.785 | 11.117 | 15.038 | 90.00 | 101.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.726 | 11.278 | 14.676 | 90.00 | 103.41 | 90.00 | -400.392 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 3.713 | 10.929 | 14.638 | 90.00 | 103.06 | 90.00 | -55768.420 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 3.793 | 11.154 | 14.977 | 90.00 | 101.99 | 90.00 | -398.339 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.731 | 11.459 | 14.181 | 90.00 | 100.39 | 90.00 | -400.361 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.745 | 10.851 | 14.517 | 90.00 | 103.50 | 90.00 | -55768.424 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.949 | 11.192 | 14.266 | 90.00 | 101.88 | 90.00 | -398.206 eV | 1.71% | 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.