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) | 9.053 | 11.995 | 17.227 | 90.00 | 117.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.986 | 11.331 | 17.119 | 90.00 | 118.63 | 90.00 | -1133.058 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 8.798 | 11.552 | 16.638 | 90.00 | 116.66 | 90.00 | -116678.157 kJ/mol | 1.72% | Download CIF |
| UMA | P21/c (14) | 8.997 | 11.805 | 17.044 | 90.00 | 117.13 | 90.00 | -1125.984 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.986 | 11.355 | 17.072 | 90.00 | 118.69 | 90.00 | -1133.040 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.818 | 11.569 | 16.614 | 90.00 | 116.50 | 90.00 | -116678.080 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 9.044 | 11.801 | 16.999 | 90.00 | 117.32 | 90.00 | -1125.965 eV | 0.51% | 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.