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) | 9.957 | 13.021 | 14.539 | 90.00 | 92.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.819 | 13.558 | 14.122 | 90.00 | 91.56 | 90.00 | -1338.444 eV | 1.44% | Download CIF |
| MACE-OFF | P21/c (14) | 9.669 | 12.611 | 14.106 | 90.00 | 92.21 | 90.00 | -119562.101 kJ/mol | 1.52% | Download CIF |
| UMA Best | P21/c (14) | 9.959 | 13.022 | 14.541 | 90.00 | 92.04 | 90.00 | -1331.294 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.993 | 13.189 | 14.172 | 90.00 | 92.15 | 90.00 | -1337.926 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.777 | 12.616 | 14.242 | 90.00 | 91.98 | 90.00 | -119561.992 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.985 | 12.971 | 14.534 | 90.00 | 92.51 | 90.00 | -1331.241 eV | 0.16% | 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.