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 (4) | 9.334 | 12.591 | 9.846 | 90.00 | 99.39 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.289 | 12.343 | 9.655 | 90.00 | 99.64 | 90.00 | -713.913 eV | 0.76% | Download CIF |
| MACE-OFF | P21 (4) | 9.188 | 12.253 | 9.605 | 90.00 | 99.48 | 90.00 | -66968.946 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21 (4) | 9.331 | 12.575 | 9.841 | 90.00 | 99.40 | 90.00 | -711.760 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 9.490 | 12.046 | 9.530 | 90.00 | 98.56 | 90.00 | -713.955 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.188 | 12.272 | 9.470 | 90.00 | 98.33 | 90.00 | -66968.937 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21 (4) | 9.272 | 12.477 | 9.586 | 90.00 | 98.08 | 90.00 | -711.744 eV | 0.82% | 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.