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) | 9.667 | 9.630 | 9.056 | 90.00 | 101.78 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 9.667 | 9.630 | 9.056 | 90.00 | 101.78 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 9.481 | 9.351 | 8.975 | 90.00 | 100.69 | 90.00 | -113726.970 kJ/mol | 1.05% | Download CIF |
| UMA | P21/c (14) | 9.825 | 9.775 | 9.225 | 90.00 | 101.85 | 90.00 | -470.523 eV | 0.84% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.667 | 9.630 | 9.056 | 90.00 | 101.78 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.234 | 9.380 | 9.080 | 90.00 | 100.28 | 90.00 | -113726.900 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21 (4) | 9.304 | 9.721 | 9.821 | 90.00 | 101.56 | 90.00 | -470.528 eV | 2.21% | 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.