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) | 9.265 | 7.095 | 19.985 | 90.00 | 111.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.104 | 6.944 | 20.841 | 90.00 | 111.39 | 90.00 | -804.085 eV | 1.38% | Download CIF |
| MACE-OFF | P21/c (14) | 9.411 | 6.933 | 20.257 | 90.00 | 115.53 | 90.00 | -114971.504 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 9.260 | 7.062 | 19.924 | 90.00 | 111.33 | 90.00 | -801.958 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.093 | 6.972 | 20.876 | 90.00 | 111.40 | 90.00 | -804.109 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.266 | 6.876 | 19.774 | 90.00 | 111.66 | 90.00 | -115558.540 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.232 | 7.062 | 19.981 | 90.00 | 111.15 | 90.00 | -801.950 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.