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) | 12.610 | 12.464 | 17.786 | 90.00 | 115.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.972 | 11.803 | 17.187 | 90.00 | 113.13 | 90.00 | -1691.897 eV | 2.52% | Download CIF |
| MACE-OFF | P21/c (14) | 12.099 | 12.046 | 17.194 | 90.00 | 114.90 | 90.00 | -162308.740 kJ/mol | 1.86% | Download CIF |
| UMA Best | P21/c (14) | 12.610 | 12.465 | 17.788 | 90.00 | 115.67 | 90.00 | -1684.377 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.796 | 11.848 | 17.733 | 90.00 | 114.97 | 90.00 | -1691.667 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.579 | 12.255 | 17.980 | 90.00 | 117.32 | 90.00 | -162308.638 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.945 | 12.625 | 18.570 | 90.00 | 117.57 | 90.00 | -1684.061 eV | 2.00% | 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.