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) | 9.724 | 6.651 | 21.927 | 90.00 | 113.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.019 | 6.655 | 22.723 | 90.00 | 115.22 | 90.00 | -776.043 eV | 1.29% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.663 | 6.786 | 21.937 | 90.00 | 114.24 | 90.00 | -153475.828 kJ/mol | 0.52% | Download CIF |
| UMA | P21/c (14) | 9.891 | 6.784 | 22.375 | 90.00 | 113.36 | 90.00 | -775.028 eV | 0.97% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.807 | 6.627 | 20.844 | 90.00 | 111.69 | 90.00 | -776.065 eV | 2.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.266 | 6.976 | 19.917 | 90.00 | 112.84 | 90.00 | -153475.959 kJ/mol | 3.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.197 | 7.104 | 20.646 | 90.00 | 111.95 | 90.00 | -774.852 eV | 3.06% | 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.