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) | 7.883 | 15.668 | 10.439 | 90.00 | 102.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.616 | 16.982 | 9.784 | 90.00 | 98.36 | 90.00 | -719.058 eV | 3.39% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.948 | 15.731 | 10.468 | 90.00 | 104.06 | 90.00 | -137933.584 kJ/mol | 0.40% | Download CIF |
| UMA | P21/c (14) | 8.023 | 15.924 | 10.720 | 90.00 | 102.77 | 90.00 | -722.306 eV | 1.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.393 | 15.046 | 11.163 | 90.00 | 109.11 | 90.00 | -718.480 eV | 3.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.452 | 14.716 | 10.768 | 90.00 | 109.86 | 90.00 | -137933.274 kJ/mol | 3.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.310 | 15.166 | 11.316 | 90.00 | 109.28 | 90.00 | -721.966 eV | 3.47% | 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.