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 | P-1 (2) | 9.826 | 10.818 | 11.603 | 65.95 | 74.12 | 83.05 | - | - | Download CIF |
| MACE | P-1 (2) | 10.033 | 10.622 | 11.270 | 66.39 | 73.22 | 82.83 | -719.118 eV | 1.27% | Download CIF |
| MACE-OFF | P-1 (2) | 9.728 | 10.662 | 11.275 | 65.93 | 74.72 | 83.42 | -80197.759 kJ/mol | 0.97% | Download CIF |
| UMA Best | P-1 (2) | 9.834 | 10.826 | 11.606 | 65.96 | 74.16 | 83.06 | -716.734 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.157 | 10.509 | 11.177 | 67.38 | 70.87 | 82.66 | -719.120 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.791 | 10.576 | 11.422 | 65.66 | 73.04 | 82.89 | -80197.748 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.872 | 10.676 | 11.757 | 65.87 | 72.80 | 82.54 | -716.698 eV | 0.70% | 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.