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) | 6.059 | 17.956 | 18.982 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.297 | 17.497 | 17.789 | 90.00 | 90.00 | 90.00 | -1397.361 eV | 2.13% | Download CIF |
| MACE-OFF | P212121 (19) | 6.016 | 17.645 | 18.682 | 90.00 | 90.00 | 90.00 | -185932.522 kJ/mol | 0.67% | Download CIF |
| UMA Best | P212121 (19) | 6.069 | 17.999 | 19.017 | 90.00 | 90.00 | 90.00 | -1389.940 eV | 0.10% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.329 | 17.284 | 17.987 | 90.00 | 90.00 | 90.00 | -1397.266 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.247 | 17.023 | 18.652 | 90.00 | 90.00 | 90.00 | -185932.601 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.591 | 16.891 | 18.698 | 90.00 | 90.00 | 90.00 | -1389.703 eV | 2.70% | 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.