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) | 7.209 | 7.734 | 14.201 | 90.00 | 93.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.038 | 6.936 | 16.935 | 90.00 | 92.88 | 90.00 | -536.085 eV | 5.35% | Download CIF |
| MACE-OFF | P21/c (14) | 7.113 | 7.750 | 14.150 | 90.00 | 94.41 | 90.00 | -75574.760 kJ/mol | 0.43% | Download CIF |
| UMA Best | P21/c (14) | 7.225 | 7.705 | 14.191 | 90.00 | 93.29 | 90.00 | -532.177 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.040 | 6.935 | 16.936 | 90.00 | 92.68 | 90.00 | -536.084 eV | 5.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.677 | 7.371 | 14.107 | 90.00 | 101.46 | 90.00 | -75574.864 kJ/mol | 2.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.624 | 7.043 | 15.612 | 90.00 | 95.35 | 90.00 | -531.808 eV | 4.30% | 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.