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 | C2/c (15) | 29.984 | 7.406 | 13.584 | 90.00 | 103.92 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 30.948 | 7.026 | 13.312 | 90.00 | 110.08 | 90.00 | -1957.138 eV | 2.30% | Download CIF |
| MACE-OFF | C2/c (15) | 30.358 | 7.422 | 13.092 | 90.00 | 104.41 | 90.00 | -271269.784 kJ/mol | 0.89% | Download CIF |
| UMA Best | C2/c (15) | 30.119 | 7.416 | 13.517 | 90.00 | 104.01 | 90.00 | -1947.203 eV | 0.19% | Download CIF |
| GAFF+MACE | C2/c (15) | 30.508 | 7.183 | 13.185 | 90.00 | 108.12 | 90.00 | -1956.715 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 30.613 | 7.552 | 12.804 | 90.00 | 103.04 | 90.00 | -271270.275 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | C2/c (15) | 29.782 | 7.640 | 13.191 | 90.00 | 102.25 | 90.00 | -1946.933 eV | 1.28% | 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.