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 | P-1 (2) | 10.365 | 12.099 | 13.091 | 67.93 | 83.91 | 85.82 | - | - | Download CIF |
| MACE | P-1 (2) | 10.263 | 11.607 | 12.918 | 66.71 | 83.08 | 86.43 | -989.915 eV | 1.31% | Download CIF |
| MACE-OFF | P-1 (2) | 9.920 | 12.049 | 12.667 | 68.82 | 83.20 | 86.20 | -128004.743 kJ/mol | 1.51% | Download CIF |
| UMA Best | P-1 (2) | 10.299 | 12.122 | 13.092 | 67.94 | 83.88 | 85.87 | -983.961 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.083 | 12.562 | 12.631 | 63.13 | 77.67 | 87.75 | -990.062 eV | 2.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.741 | 12.000 | 12.473 | 69.89 | 84.32 | 85.27 | -128004.605 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.137 | 12.281 | 13.103 | 66.14 | 84.98 | 83.81 | -983.702 eV | 1.08% | 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.