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) | 3.828 | 11.991 | 18.394 | 90.00 | 96.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.899 | 11.900 | 18.442 | 90.00 | 99.13 | 90.00 | -568.207 eV | 0.76% | Download CIF |
| MACE-OFF Best | P21/c (14) | 3.772 | 11.973 | 18.330 | 90.00 | 95.35 | 90.00 | -78412.800 kJ/mol | 0.40% | Download CIF |
| UMA | P21/c (14) | 3.961 | 12.093 | 18.497 | 90.00 | 97.04 | 90.00 | -566.353 eV | 0.90% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.909 | 11.867 | 18.561 | 90.00 | 99.65 | 90.00 | -568.058 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.883 | 12.108 | 17.799 | 90.00 | 93.58 | 90.00 | -78412.712 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.043 | 12.439 | 17.959 | 90.00 | 95.41 | 90.00 | -566.287 eV | 2.02% | 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.