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) | 4.029 | 7.323 | 29.283 | 90.00 | 96.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.912 | 7.076 | 29.355 | 90.00 | 95.42 | 90.00 | -564.733 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 3.914 | 7.145 | 29.150 | 90.00 | 94.37 | 90.00 | -76126.652 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 4.032 | 7.325 | 29.310 | 90.00 | 96.40 | 90.00 | -564.661 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.932 | 7.038 | 29.523 | 90.00 | 93.49 | 90.00 | -564.631 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.931 | 7.368 | 29.212 | 90.00 | 92.48 | 90.00 | -76126.469 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.077 | 7.332 | 29.186 | 90.00 | 94.12 | 90.00 | -564.627 eV | 0.49% | 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.