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) | 7.862 | 8.235 | 14.415 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.800 | 8.018 | 13.004 | 90.00 | 90.00 | 90.00 | -653.803 eV | 2.20% | Download CIF |
| MACE-OFF | P212121 (19) | 7.865 | 8.058 | 14.162 | 90.00 | 90.00 | 90.00 | -93067.337 kJ/mol | 0.66% | Download CIF |
| UMA Best | P212121 (19) | 7.880 | 8.254 | 14.437 | 90.00 | 90.00 | 90.00 | -649.675 eV | 0.10% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.809 | 8.034 | 12.977 | 90.00 | 90.00 | 90.00 | -653.803 eV | 2.18% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.845 | 8.067 | 14.120 | 90.00 | 90.00 | 90.00 | -93067.309 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.929 | 8.224 | 14.416 | 90.00 | 90.00 | 90.00 | -649.580 eV | 0.17% | 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.