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) | 6.320 | 10.132 | 12.436 | 104.11 | 103.95 | 102.55 | - | - | Download CIF |
| MACE | P-1 (2) | 6.089 | 10.026 | 12.351 | 102.75 | 102.62 | 103.15 | -478.194 eV | 1.20% | Download CIF |
| MACE-OFF | P-1 (2) | 6.056 | 10.123 | 11.973 | 105.56 | 103.14 | 101.64 | -49763.157 kJ/mol | 1.63% | Download CIF |
| UMA Best | P-1 (2) | 6.324 | 10.140 | 12.443 | 104.14 | 103.93 | 102.53 | -477.672 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.986 | 9.801 | 12.609 | 78.03 | 76.55 | 79.34 | -478.282 eV | 8.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.941 | 10.160 | 12.114 | 108.10 | 102.19 | 101.37 | -49763.153 kJ/mol | 2.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.122 | 10.133 | 12.352 | 106.91 | 102.22 | 101.87 | -477.676 eV | 1.12% | 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.