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) | 5.817 | 9.811 | 19.773 | 90.00 | 92.71 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 5.817 | 9.811 | 19.773 | 90.00 | 92.71 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 6.573 | 8.397 | 20.056 | 90.00 | 91.91 | 90.00 | -124882.357 kJ/mol | 4.88% | Download CIF |
| UMA | P21/c (14) | 5.981 | 10.056 | 19.813 | 90.00 | 92.54 | 90.00 | -727.967 eV | 0.94% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.011 | 10.015 | 19.809 | 90.00 | 91.87 | 90.00 | -723.350 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.641 | 8.444 | 20.085 | 90.00 | 100.25 | 90.00 | -124882.643 kJ/mol | 5.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.861 | 10.417 | 19.667 | 90.00 | 93.69 | 90.00 | -727.895 eV | 1.34% | 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.