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) | 21.324 | 9.148 | 12.950 | 90.00 | 116.36 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.345 | 9.035 | 12.803 | 90.00 | 116.86 | 90.00 | -1528.221 eV | 0.46% | Download CIF |
| MACE-OFF | C2/c (15) | 21.178 | 9.136 | 12.919 | 90.00 | 118.90 | 90.00 | -181399.382 kJ/mol | 0.41% | Download CIF |
| UMA Best | C2/c (15) | 21.285 | 9.128 | 12.926 | 90.00 | 116.38 | 90.00 | -1523.381 eV | 0.10% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.035 | 8.984 | 12.832 | 90.00 | 118.52 | 90.00 | -1528.198 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.793 | 9.084 | 12.819 | 90.00 | 120.00 | 90.00 | -181399.359 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.159 | 9.136 | 12.537 | 90.00 | 122.18 | 90.00 | -1522.535 eV | 2.53% | 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.