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) | 5.714 | 25.770 | 7.338 | 90.00 | 100.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.542 | 25.773 | 7.210 | 90.00 | 101.22 | 90.00 | -722.099 eV | 0.87% | Download CIF |
| MACE-OFF | P21/c (14) | 5.485 | 25.679 | 6.958 | 90.00 | 97.68 | 90.00 | -82532.698 kJ/mol | 1.84% | Download CIF |
| UMA Best | P21/c (14) | 5.706 | 25.754 | 7.347 | 90.00 | 99.86 | 90.00 | -722.620 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.565 | 26.147 | 7.036 | 90.00 | 103.04 | 90.00 | -722.122 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.163 | 25.903 | 7.362 | 90.00 | 96.56 | 90.00 | -82532.691 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.450 | 25.885 | 7.298 | 90.00 | 98.72 | 90.00 | -722.578 eV | 1.09% | 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.