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) | 6.909 | 12.855 | 24.730 | 90.00 | 103.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.933 | 12.885 | 24.162 | 90.00 | 103.70 | 90.00 | -1451.366 eV | 0.52% | Download CIF |
| MACE-OFF | P21/c (14) | 6.786 | 12.534 | 24.545 | 90.00 | 103.46 | 90.00 | -168191.384 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 6.908 | 12.853 | 24.731 | 90.00 | 103.30 | 90.00 | -1445.584 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.784 | 13.473 | 24.088 | 90.00 | 100.44 | 90.00 | -1451.728 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.830 | 12.952 | 24.039 | 90.00 | 100.65 | 90.00 | -168190.935 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.903 | 13.056 | 24.280 | 90.00 | 100.81 | 90.00 | -1445.005 eV | 0.81% | 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.