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) | 7.933 | 9.970 | 10.376 | 66.47 | 77.12 | 81.78 | - | - | Download CIF |
| MACE | P-1 (2) | 7.633 | 9.874 | 9.983 | 65.63 | 78.16 | 80.81 | -485.438 eV | 1.69% | Download CIF |
| MACE-OFF | P-1 (2) | 7.540 | 9.732 | 9.934 | 66.12 | 78.75 | 81.91 | -46879.569 kJ/mol | 2.13% | Download CIF |
| UMA Best | P-1 (2) | 7.890 | 9.934 | 10.305 | 66.49 | 77.24 | 81.80 | -483.536 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.680 | 9.846 | 9.890 | 65.14 | 80.08 | 77.80 | -485.434 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.817 | 9.285 | 9.974 | 67.19 | 80.19 | 80.44 | -46879.522 kJ/mol | 2.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.151 | 9.396 | 10.195 | 67.14 | 78.68 | 79.46 | -483.480 eV | 2.13% | 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.