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) | 6.625 | 10.103 | 19.230 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.630 | 9.830 | 18.453 | 90.00 | 90.00 | 90.00 | -762.900 eV | 1.14% | Download CIF |
| MACE-OFF Best | P212121 (19) | 6.592 | 10.148 | 18.995 | 90.00 | 90.00 | 90.00 | -146687.731 kJ/mol | 0.36% | Download CIF |
| UMA | P212121 (19) | 6.784 | 10.289 | 19.483 | 90.00 | 90.00 | 90.00 | -756.661 eV | 0.93% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.979 | 9.863 | 19.294 | 90.00 | 90.00 | 90.00 | -763.722 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.581 | 9.503 | 19.638 | 90.00 | 90.00 | 90.00 | -146687.478 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.967 | 9.815 | 19.507 | 90.00 | 90.00 | 90.00 | -756.221 eV | 1.58% | 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.