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) | 9.670 | 7.067 | 16.006 | 90.00 | 104.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.788 | 7.497 | 15.111 | 90.00 | 103.52 | 90.00 | -708.420 eV | 2.21% | Download CIF |
| MACE-OFF | P21/c (14) | 9.591 | 6.795 | 15.829 | 90.00 | 103.41 | 90.00 | -92308.890 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 9.722 | 7.086 | 15.973 | 90.00 | 103.84 | 90.00 | -706.421 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.781 | 7.511 | 15.015 | 90.00 | 103.77 | 90.00 | -708.484 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.530 | 6.821 | 15.735 | 90.00 | 103.81 | 90.00 | -92308.854 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.642 | 7.179 | 15.872 | 90.00 | 104.06 | 90.00 | -706.342 eV | 0.46% | 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.