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) | 8.464 | 8.475 | 12.085 | 83.09 | 71.30 | 76.33 | - | - | Download CIF |
| MACE | P-1 (2) | 8.114 | 8.917 | 11.730 | 72.30 | 82.89 | 75.47 | -515.555 eV | 4.20% | Download CIF |
| MACE-OFF | P-1 (2) | 8.067 | 8.524 | 11.640 | 81.72 | 71.26 | 75.87 | -63123.980 kJ/mol | 1.67% | Download CIF |
| UMA Best | P-1 (2) | 8.437 | 8.465 | 12.071 | 82.96 | 71.24 | 76.18 | -513.878 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.824 | 8.757 | 12.170 | 78.92 | 86.67 | 72.17 | -515.577 eV | 4.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.952 | 8.474 | 11.720 | 80.72 | 71.37 | 76.21 | -63123.979 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.229 | 8.322 | 12.226 | 72.40 | 83.33 | 75.89 | -513.773 eV | 3.10% | 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.