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) | 4.949 | 10.192 | 24.969 | 90.00 | 91.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.093 | 9.477 | 24.982 | 90.00 | 92.04 | 90.00 | -830.699 eV | 1.75% | Download CIF |
| MACE-OFF | P21/c (14) | 5.001 | 9.364 | 25.264 | 90.00 | 91.86 | 90.00 | -95401.224 kJ/mol | 1.79% | Download CIF |
| UMA Best | P21/c (14) | 4.913 | 10.022 | 25.061 | 90.00 | 90.81 | 90.00 | -827.479 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.095 | 9.551 | 24.650 | 90.00 | 91.35 | 90.00 | -830.648 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.961 | 9.740 | 24.037 | 90.00 | 92.55 | 90.00 | -95401.167 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.935 | 10.233 | 23.953 | 90.00 | 93.38 | 90.00 | -827.382 eV | 1.00% | 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.