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 | P212121 (19) | 7.667 | 9.626 | 17.582 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.935 | 9.305 | 17.349 | 90.00 | 90.00 | 90.00 | -808.575 eV | 1.36% | Download CIF |
| MACE-OFF | P212121 (19) | 7.609 | 9.567 | 17.039 | 90.00 | 90.00 | 90.00 | -144934.968 kJ/mol | 0.74% | Download CIF |
| UMA Best | P212121 (19) | 7.669 | 9.645 | 17.682 | 90.00 | 90.00 | 90.00 | -806.141 eV | 0.13% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.937 | 9.302 | 17.453 | 90.00 | 90.00 | 90.00 | -808.542 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.644 | 9.512 | 17.066 | 90.00 | 90.00 | 90.00 | -144934.935 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.680 | 9.590 | 17.977 | 90.00 | 90.00 | 90.00 | -806.025 eV | 0.47% | 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.