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 | C2 (5) | 28.274 | 4.809 | 10.625 | 90.00 | 107.14 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 27.902 | 4.634 | 10.441 | 90.00 | 108.51 | 90.00 | -866.235 eV | 1.24% | Download CIF |
| MACE-OFF | C2 (5) | 26.890 | 4.813 | 10.258 | 90.00 | 107.60 | 90.00 | -92972.400 kJ/mol | 1.45% | Download CIF |
| UMA Best | C2 (5) | 28.177 | 4.772 | 10.637 | 90.00 | 107.29 | 90.00 | -864.228 eV | 0.22% | Download CIF |
| GAFF+MACE | C2 (5) | 26.915 | 4.615 | 10.389 | 90.00 | 108.28 | 90.00 | -865.918 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 26.823 | 4.816 | 10.375 | 90.00 | 107.30 | 90.00 | -92972.350 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | C2 (5) | 27.375 | 4.781 | 10.501 | 90.00 | 107.25 | 90.00 | -864.168 eV | 0.83% | 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.