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) | 5.889 | 8.071 | 10.927 | 71.98 | 76.03 | 73.29 | - | - | Download CIF |
| MACE | P-1 (2) | 5.642 | 7.817 | 11.129 | 70.78 | 75.96 | 72.63 | -324.293 eV | 1.71% | Download CIF |
| MACE-OFF | P-1 (2) | 5.716 | 7.989 | 10.659 | 71.85 | 77.13 | 74.22 | -33290.746 kJ/mol | 1.27% | Download CIF |
| UMA Best | P-1 (2) | 5.892 | 8.078 | 10.925 | 71.99 | 76.02 | 73.31 | -323.953 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.644 | 8.005 | 11.065 | 70.26 | 77.23 | 74.75 | -324.186 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.667 | 8.015 | 10.864 | 70.59 | 77.72 | 75.15 | -33290.720 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.808 | 8.206 | 11.045 | 70.13 | 77.04 | 74.53 | -323.906 eV | 1.07% | 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.