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) | 9.663 | 10.764 | 18.139 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.009 | 10.585 | 19.065 | 90.00 | 90.00 | 90.00 | -1268.467 eV | 2.26% | Download CIF |
| MACE-OFF | P212121 (19) | 9.381 | 10.703 | 17.798 | 90.00 | 90.00 | 90.00 | -135175.604 kJ/mol | 0.89% | Download CIF |
| UMA Best | P212121 (19) | 9.665 | 10.766 | 18.144 | 90.00 | 90.00 | 90.00 | -1263.213 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.911 | 10.740 | 21.382 | 90.00 | 90.00 | 90.00 | -1267.606 eV | 6.04% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.944 | 10.816 | 21.384 | 90.00 | 90.00 | 90.00 | -135175.023 kJ/mol | 6.03% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.126 | 10.897 | 21.505 | 90.00 | 90.00 | 90.00 | -1262.793 eV | 5.95% | 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.