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) | 12.387 | 12.269 | 13.848 | 90.00 | 112.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.786 | 11.652 | 14.273 | 90.00 | 114.69 | 90.00 | -1326.594 eV | 2.39% | Download CIF |
| MACE-OFF | P21/c (14) | 12.838 | 11.508 | 11.249 | 90.00 | 110.86 | 90.00 | -159961.688 kJ/mol | 4.89% | Download CIF |
| UMA Best | P21/c (14) | 12.383 | 12.264 | 13.847 | 90.00 | 112.22 | 90.00 | -1319.951 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.727 | 11.612 | 14.161 | 90.00 | 113.42 | 90.00 | -1326.701 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.976 | 11.921 | 13.561 | 90.00 | 113.91 | 90.00 | -161499.033 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.289 | 12.220 | 13.892 | 90.00 | 112.89 | 90.00 | -1319.888 eV | 0.31% | 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.