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) | 11.683 | 11.191 | 11.179 | 90.00 | 109.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.084 | 11.415 | 9.927 | 90.00 | 106.75 | 90.00 | -907.751 eV | 3.27% | Download CIF |
| MACE-OFF | P21/c (14) | 11.342 | 10.867 | 10.923 | 90.00 | 106.58 | 90.00 | -99831.050 kJ/mol | 1.58% | Download CIF |
| UMA Best | P21/c (14) | 11.615 | 11.108 | 11.044 | 90.00 | 108.33 | 90.00 | -903.639 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.159 | 11.665 | 10.301 | 90.00 | 108.34 | 90.00 | -907.731 eV | 2.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.176 | 10.963 | 10.912 | 90.00 | 105.71 | 90.00 | -99831.044 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.272 | 11.219 | 11.101 | 90.00 | 107.75 | 90.00 | -903.522 eV | 0.87% | 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.