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) | 8.691 | 17.191 | 14.359 | 90.00 | 115.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.444 | 17.199 | 13.660 | 90.00 | 111.06 | 90.00 | -1262.556 eV | 1.69% | Download CIF |
| MACE-OFF | P21/c (14) | 7.641 | 16.037 | 11.102 | 90.00 | 112.19 | 90.00 | -113137.531 kJ/mol | 7.21% | Download CIF |
| UMA | P21/c (14) | 8.568 | 17.118 | 14.057 | 90.00 | 114.31 | 90.00 | -1258.945 eV | 0.76% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.568 | 16.987 | 13.882 | 90.00 | 113.91 | 90.00 | -1262.142 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.530 | 16.894 | 13.689 | 90.00 | 114.36 | 90.00 | -114889.417 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 8.641 | 17.047 | 14.070 | 90.00 | 115.00 | 90.00 | -1258.792 eV | 0.61% | 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.