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 (5) | 21.520 | 5.223 | 16.801 | 90.00 | 93.05 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 21.446 | 5.157 | 16.615 | 90.00 | 93.03 | 90.00 | -1242.485 eV | 0.46% | Download CIF |
| MACE-OFF | C2 (5) | 21.392 | 5.199 | 16.769 | 90.00 | 92.73 | 90.00 | -149415.691 kJ/mol | 0.24% | Download CIF |
| UMA Best | C2 (5) | 21.526 | 5.225 | 16.807 | 90.00 | 93.05 | 90.00 | -1236.256 eV | 0.02% | Download CIF |
| GAFF+MACE | C2 (5) | 21.094 | 5.161 | 16.725 | 90.00 | 93.61 | 90.00 | -1242.532 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 21.230 | 5.200 | 16.978 | 90.00 | 93.07 | 90.00 | -149415.421 kJ/mol | 0.48% | Download CIF |
| GAFF+UMA | C2 (5) | 21.481 | 5.258 | 16.948 | 90.00 | 93.68 | 90.00 | -1235.988 eV | 0.34% | 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.