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) | 11.828 | 12.729 | 19.574 | 82.23 | 74.94 | 66.71 | - | - | Download CIF |
| MACE Best | P-1 (2) | 11.828 | 12.725 | 19.576 | 82.27 | 74.93 | 66.74 | -1726.741 eV | 0.01% | Download CIF |
| MACE-OFF | P-1 (2) | 11.608 | 12.529 | 19.033 | 82.44 | 75.10 | 66.51 | -157363.058 kJ/mol | 1.08% | Download CIF |
| UMA | P-1 (2) | 11.830 | 12.694 | 19.560 | 82.20 | 74.97 | 66.97 | -1721.500 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.786 | 12.905 | 19.096 | 85.10 | 77.20 | 66.69 | -1726.603 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.697 | 12.749 | 18.767 | 84.47 | 76.89 | 66.42 | -157362.881 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.788 | 12.899 | 18.993 | 85.01 | 77.17 | 66.60 | -1721.444 eV | 1.25% | 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.