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) | 12.063 | 8.276 | 23.481 | 90.00 | 118.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.496 | 8.231 | 22.719 | 90.00 | 122.37 | 90.00 | -1360.958 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 11.973 | 8.036 | 23.116 | 90.00 | 117.89 | 90.00 | -197456.519 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 12.061 | 8.272 | 23.453 | 90.00 | 118.06 | 90.00 | -1356.031 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.436 | 8.372 | 22.401 | 90.00 | 122.52 | 90.00 | -1360.958 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.093 | 8.360 | 22.502 | 90.00 | 121.75 | 90.00 | -197456.378 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.206 | 8.527 | 22.935 | 90.00 | 122.09 | 90.00 | -1355.970 eV | 1.47% | 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.