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) | 20.836 | 5.275 | 14.097 | 90.00 | 104.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 20.093 | 5.738 | 13.130 | 90.00 | 103.33 | 90.00 | -1017.816 eV | 3.31% | Download CIF |
| MACE-OFF | P21/c (14) | 20.853 | 5.176 | 14.186 | 90.00 | 104.65 | 90.00 | -127961.332 kJ/mol | 0.45% | Download CIF |
| UMA Best | P21/c (14) | 20.928 | 5.298 | 14.149 | 90.00 | 104.24 | 90.00 | -1015.011 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 20.032 | 5.765 | 13.104 | 90.00 | 103.24 | 90.00 | -1017.818 eV | 3.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 21.662 | 5.005 | 13.676 | 90.00 | 90.55 | 90.00 | -127961.225 kJ/mol | 3.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 21.502 | 5.168 | 13.941 | 90.00 | 90.16 | 90.00 | -1014.494 eV | 2.38% | 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.