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) | 7.916 | 12.231 | 10.764 | 90.00 | 125.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.069 | 11.515 | 11.019 | 90.00 | 126.70 | 90.00 | -569.448 eV | 1.83% | Download CIF |
| MACE-OFF | P21/c (14) | 7.726 | 12.240 | 10.617 | 90.00 | 125.02 | 90.00 | -78412.875 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21/c (14) | 7.936 | 12.237 | 10.783 | 90.00 | 125.24 | 90.00 | -565.271 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.645 | 11.620 | 11.000 | 90.00 | 119.62 | 90.00 | -569.857 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.394 | 11.989 | 10.622 | 90.00 | 129.15 | 90.00 | -78412.725 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.460 | 11.931 | 10.632 | 90.00 | 127.07 | 90.00 | -565.155 eV | 1.93% | 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.