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) | 21.780 | 12.376 | 10.052 | 90.00 | 110.69 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.023 | 12.202 | 9.681 | 90.00 | 111.15 | 90.00 | -1586.500 eV | 1.47% | Download CIF |
| MACE-OFF | C2/c (15) | 21.312 | 11.923 | 9.791 | 90.00 | 111.31 | 90.00 | -198898.271 kJ/mol | 1.46% | Download CIF |
| UMA Best | C2/c (15) | 21.812 | 12.237 | 10.015 | 90.00 | 110.55 | 90.00 | -1575.353 eV | 0.29% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.906 | 12.218 | 9.663 | 90.00 | 110.78 | 90.00 | -1586.526 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.269 | 11.906 | 9.924 | 90.00 | 110.34 | 90.00 | -198898.151 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | C2/c (15) | 21.505 | 12.172 | 10.107 | 90.00 | 109.86 | 90.00 | -1575.285 eV | 0.65% | 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.