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) | 6.614 | 8.043 | 13.136 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.739 | 8.269 | 13.587 | 90.00 | 90.00 | 90.00 | -471.610 eV | 1.36% | Download CIF |
| MACE-OFF | P212121 (19) | 6.771 | 7.765 | 13.134 | 90.00 | 90.00 | 90.00 | -77214.853 kJ/mol | 0.97% | Download CIF |
| UMA Best | P212121 (19) | 6.611 | 8.231 | 13.111 | 90.00 | 90.00 | 90.00 | -470.381 eV | 0.43% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.495 | 7.639 | 12.733 | 90.00 | 90.00 | 90.00 | -471.908 eV | 3.57% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.721 | 7.730 | 12.970 | 90.00 | 90.00 | 90.00 | -77214.797 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.576 | 8.239 | 13.181 | 90.00 | 90.00 | 90.00 | -470.363 eV | 0.56% | 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.