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) | 10.276 | 15.198 | 7.708 | 90.00 | 101.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.486 | 14.492 | 7.317 | 90.00 | 100.93 | 90.00 | -759.073 eV | 2.04% | Download CIF |
| MACE-OFF | P21/c (14) | 8.335 | 14.754 | 8.582 | 90.00 | 107.20 | 90.00 | -100393.551 kJ/mol | 6.02% | Download CIF |
| UMA Best | P21/c (14) | 10.264 | 15.191 | 7.704 | 90.00 | 101.82 | 90.00 | -756.199 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.542 | 14.341 | 7.310 | 90.00 | 100.46 | 90.00 | -759.061 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.917 | 15.115 | 7.494 | 90.00 | 100.94 | 90.00 | -101045.769 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.044 | 15.175 | 7.673 | 90.00 | 101.31 | 90.00 | -756.201 eV | 0.53% | 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.