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 | P-1 (2) | 10.993 | 12.969 | 14.329 | 94.21 | 106.08 | 103.83 | - | - | Download CIF |
| MACE | P-1 (2) | 11.145 | 13.077 | 13.353 | 94.37 | 107.56 | 105.60 | -1287.514 eV | 1.82% | Download CIF |
| MACE-OFF | P-1 (2) | 10.986 | 12.985 | 13.709 | 94.02 | 106.37 | 105.44 | -140908.462 kJ/mol | 0.95% | Download CIF |
| UMA Best | P-1 (2) | 10.995 | 12.972 | 14.332 | 94.21 | 106.10 | 103.84 | -1281.030 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.007 | 11.918 | 15.603 | 94.42 | 105.15 | 102.06 | -1286.210 eV | 3.12% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 10.729 | 12.531 | 14.515 | 94.07 | 104.68 | 104.71 | -140908.175 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P1 (1) | 10.790 | 12.128 | 15.997 | 93.14 | 102.64 | 104.02 | -1280.494 eV | 3.76% | 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.