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) | 5.802 | 9.568 | 12.547 | 90.00 | 111.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.759 | 9.174 | 12.425 | 90.00 | 110.12 | 90.00 | -409.371 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 5.742 | 9.339 | 12.094 | 90.00 | 113.44 | 90.00 | -73913.206 kJ/mol | 1.39% | Download CIF |
| UMA | P21/c (14) | 5.737 | 9.465 | 12.444 | 90.00 | 110.85 | 90.00 | -406.885 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.763 | 9.102 | 12.492 | 90.00 | 109.69 | 90.00 | -409.376 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.809 | 9.362 | 12.135 | 90.00 | 115.36 | 90.00 | -73913.202 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 5.790 | 9.458 | 12.474 | 90.00 | 112.78 | 90.00 | -406.864 eV | 0.48% | 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.