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) | 9.098 | 10.378 | 13.154 | 104.44 | 100.17 | 90.42 | - | - | Download CIF |
| MACE | P-1 (2) | 9.103 | 10.339 | 13.132 | 104.32 | 100.22 | 90.43 | -837.235 eV | 0.12% | Download CIF |
| MACE-OFF | P-1 (2) | 8.896 | 10.027 | 12.791 | 103.60 | 100.07 | 90.72 | -69482.172 kJ/mol | 1.51% | Download CIF |
| UMA Best | P-1 (2) | 9.102 | 10.382 | 13.159 | 104.44 | 100.17 | 90.42 | -833.625 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.157 | 10.143 | 13.056 | 103.32 | 100.33 | 90.53 | -837.063 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.978 | 10.013 | 12.821 | 103.06 | 100.22 | 90.54 | -69482.126 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.130 | 10.384 | 13.163 | 104.32 | 100.19 | 90.41 | -833.623 eV | 0.09% | 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.