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) | 10.918 | 9.237 | 9.265 | 90.00 | 108.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.615 | 9.047 | 8.962 | 90.00 | 108.88 | 90.00 | -577.087 eV | 1.42% | Download CIF |
| MACE-OFF | P21/c (14) | 10.754 | 9.044 | 8.761 | 90.00 | 106.70 | 90.00 | -70356.871 kJ/mol | 1.64% | Download CIF |
| UMA Best | P21/c (14) | 10.933 | 9.238 | 9.269 | 90.00 | 108.14 | 90.00 | -574.088 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.678 | 8.829 | 9.069 | 90.00 | 109.68 | 90.00 | -577.055 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.047 | 8.157 | 9.811 | 90.00 | 110.29 | 90.00 | -70356.714 kJ/mol | 3.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.283 | 8.345 | 10.378 | 90.00 | 111.19 | 90.00 | -573.962 eV | 4.45% | 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.