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 | P21/c (14) | 7.321 | 7.146 | 22.611 | 90.00 | 91.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.324 | 6.855 | 21.307 | 90.00 | 98.06 | 90.00 | -755.026 eV | 4.56% | Download CIF |
| MACE-OFF | P21/c (14) | 7.338 | 7.267 | 22.174 | 90.00 | 96.80 | 90.00 | -105057.366 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 7.362 | 7.159 | 22.665 | 90.00 | 91.16 | 90.00 | -754.199 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.353 | 6.452 | 22.643 | 90.00 | 101.40 | 90.00 | -754.750 eV | 4.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.420 | 7.064 | 23.328 | 90.00 | 93.23 | 90.00 | -105057.272 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.693 | 6.929 | 22.723 | 90.00 | 100.99 | 90.00 | -754.065 eV | 2.35% | 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.