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) | 3.923 | 24.124 | 7.838 | 90.00 | 101.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.886 | 22.977 | 7.709 | 90.00 | 102.11 | 90.00 | -469.023 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 3.701 | 23.214 | 7.649 | 90.00 | 99.83 | 90.00 | -59633.264 kJ/mol | 2.14% | Download CIF |
| UMA Best | P21/c (14) | 3.922 | 24.067 | 7.844 | 90.00 | 101.52 | 90.00 | -466.463 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.891 | 22.447 | 7.784 | 90.00 | 102.97 | 90.00 | -468.984 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.774 | 22.703 | 7.637 | 90.00 | 100.15 | 90.00 | -59633.225 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.924 | 23.947 | 7.828 | 90.00 | 101.22 | 90.00 | -466.410 eV | 0.18% | 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.