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) | 11.069 | 7.726 | 12.030 | 90.00 | 114.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.963 | 7.536 | 11.737 | 90.00 | 112.46 | 90.00 | -580.925 eV | 2.35% | Download CIF |
| MACE-OFF | P21/c (14) | 11.039 | 7.582 | 11.846 | 90.00 | 115.14 | 90.00 | -107797.641 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 11.204 | 7.816 | 12.177 | 90.00 | 114.32 | 90.00 | -574.195 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.105 | 7.571 | 11.735 | 90.00 | 99.35 | 90.00 | -580.762 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.107 | 7.405 | 12.436 | 90.00 | 117.40 | 90.00 | -107797.601 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.197 | 7.637 | 12.642 | 90.00 | 115.60 | 90.00 | -574.066 eV | 1.34% | 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.