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) | 8.293 | 14.953 | 24.348 | 90.00 | 95.24 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 8.088 | 14.285 | 23.551 | 90.00 | 94.84 | 90.00 | -1868.100 eV | 1.74% | Download CIF |
| MACE-OFF | C2/c (15) | 8.238 | 14.568 | 23.468 | 90.00 | 93.82 | 90.00 | -204210.626 kJ/mol | 1.27% | Download CIF |
| UMA Best | C2/c (15) | 8.239 | 14.938 | 24.350 | 90.00 | 95.15 | 90.00 | -1857.605 eV | 0.13% | Download CIF |
| GAFF+MACE | C2/c (15) | 8.173 | 14.059 | 23.268 | 90.00 | 94.43 | 90.00 | -1868.108 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 8.353 | 14.460 | 22.783 | 90.00 | 95.88 | 90.00 | -204210.709 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | C2/c (15) | 8.145 | 14.767 | 23.893 | 90.00 | 95.81 | 90.00 | -1857.706 eV | 0.87% | 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.