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) | 10.552 | 10.838 | 17.618 | 90.00 | 114.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.121 | 10.969 | 17.678 | 90.00 | 116.59 | 90.00 | -1189.319 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 10.086 | 11.031 | 16.543 | 90.00 | 114.96 | 90.00 | -118246.284 kJ/mol | 2.13% | Download CIF |
| UMA Best | P21/c (14) | 10.468 | 10.886 | 17.342 | 90.00 | 113.72 | 90.00 | -1185.803 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.942 | 10.901 | 18.019 | 90.00 | 116.09 | 90.00 | -1189.105 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.879 | 11.105 | 16.600 | 90.00 | 112.84 | 90.00 | -118245.998 kJ/mol | 2.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.056 | 11.157 | 16.963 | 90.00 | 112.64 | 90.00 | -1185.733 eV | 2.03% | 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.