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) | 7.057 | 13.817 | 15.422 | 90.00 | 115.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.922 | 13.615 | 15.049 | 90.00 | 115.37 | 90.00 | -966.696 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 6.970 | 13.682 | 15.220 | 90.00 | 115.14 | 90.00 | -102238.601 kJ/mol | 0.59% | Download CIF |
| UMA Best | P21/c (14) | 7.059 | 13.821 | 15.424 | 90.00 | 115.19 | 90.00 | -961.002 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.869 | 13.750 | 14.820 | 90.00 | 115.17 | 90.00 | -966.698 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.837 | 13.927 | 14.849 | 90.00 | 114.20 | 90.00 | -102238.604 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.986 | 14.307 | 15.072 | 90.00 | 114.69 | 90.00 | -960.838 eV | 1.18% | 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.