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) | 5.731 | 9.339 | 10.945 | 94.99 | 101.96 | 97.34 | - | - | Download CIF |
| MACE | P-1 (2) | 5.341 | 9.967 | 10.289 | 92.10 | 96.27 | 97.14 | -349.593 eV | 4.07% | Download CIF |
| MACE-OFF | P-1 (2) | 5.488 | 9.205 | 11.443 | 97.67 | 102.98 | 99.75 | -65098.794 kJ/mol | 2.27% | Download CIF |
| UMA Best | P-1 (2) | 5.798 | 9.421 | 11.082 | 94.67 | 101.70 | 97.41 | -349.228 eV | 0.61% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.318 | 9.979 | 10.303 | 92.67 | 95.59 | 96.96 | -349.594 eV | 4.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.457 | 9.224 | 11.463 | 97.24 | 103.23 | 100.12 | -65098.794 kJ/mol | 2.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.764 | 9.444 | 11.122 | 94.45 | 102.02 | 97.64 | -349.230 eV | 0.64% | 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.