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) | 7.878 | 8.204 | 27.843 | 90.00 | 91.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.864 | 7.899 | 26.546 | 90.00 | 90.09 | 90.00 | -1164.699 eV | 1.54% | Download CIF |
| MACE-OFF | P21/c (14) | 7.858 | 7.752 | 27.259 | 90.00 | 93.59 | 90.00 | -137094.278 kJ/mol | 1.52% | Download CIF |
| UMA Best | P21/c (14) | 7.879 | 8.086 | 27.841 | 90.00 | 92.08 | 90.00 | -1159.731 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.832 | 7.875 | 27.073 | 90.00 | 90.71 | 90.00 | -1164.150 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.854 | 7.743 | 27.157 | 90.00 | 92.44 | 90.00 | -137094.296 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.849 | 8.012 | 27.498 | 90.00 | 92.66 | 90.00 | -1159.877 eV | 0.78% | 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.