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) | 7.611 | 7.979 | 15.042 | 90.00 | 118.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.738 | 7.540 | 15.176 | 90.00 | 118.29 | 90.00 | -555.429 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 7.537 | 7.767 | 14.884 | 90.00 | 117.96 | 90.00 | -62168.789 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 7.608 | 7.963 | 15.024 | 90.00 | 118.75 | 90.00 | -552.976 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.843 | 7.096 | 15.461 | 90.00 | 117.06 | 90.00 | -555.495 eV | 2.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.440 | 7.586 | 15.114 | 90.00 | 116.94 | 90.00 | -62168.796 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.588 | 7.755 | 15.351 | 90.00 | 117.89 | 90.00 | -552.941 eV | 0.94% | 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.