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) | 6.921 | 7.051 | 23.542 | 90.00 | 103.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.346 | 7.074 | 24.043 | 90.00 | 102.94 | 90.00 | -754.459 eV | 1.81% | Download CIF |
| MACE-OFF | P21/c (14) | 6.770 | 7.076 | 23.196 | 90.00 | 102.88 | 90.00 | -81178.915 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21/c (14) | 6.923 | 7.042 | 23.531 | 90.00 | 103.10 | 90.00 | -752.148 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.626 | 7.132 | 23.126 | 90.00 | 101.50 | 90.00 | -754.231 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.809 | 7.096 | 22.769 | 90.00 | 100.96 | 90.00 | -81178.895 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.953 | 7.047 | 23.076 | 90.00 | 101.34 | 90.00 | -752.141 eV | 0.58% | 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.