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) | 10.149 | 8.263 | 10.055 | 90.00 | 97.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.058 | 8.007 | 9.940 | 90.00 | 99.38 | 90.00 | -507.966 eV | 1.05% | Download CIF |
| MACE-OFF Best | P21/c (14) | 10.125 | 8.282 | 9.957 | 90.00 | 97.86 | 90.00 | -98014.740 kJ/mol | 0.29% | Download CIF |
| UMA | P21/c (14) | 10.207 | 8.358 | 10.113 | 90.00 | 97.15 | 90.00 | -505.280 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.880 | 8.439 | 9.029 | 90.00 | 96.57 | 90.00 | -507.891 eV | 3.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.119 | 8.373 | 9.896 | 90.00 | 98.30 | 90.00 | -98014.739 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.770 | 8.504 | 9.582 | 90.00 | 97.45 | 90.00 | -505.017 eV | 2.31% | 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.