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) | 16.183 | 9.544 | 12.273 | 90.00 | 103.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.648 | 9.282 | 12.053 | 90.00 | 105.01 | 90.00 | -1200.351 eV | 1.41% | Download CIF |
| MACE-OFF | P21/c (14) | 15.803 | 9.324 | 12.112 | 90.00 | 104.03 | 90.00 | -119060.177 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 16.070 | 9.493 | 12.281 | 90.00 | 104.54 | 90.00 | -1195.910 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.025 | 10.206 | 11.227 | 90.00 | 104.41 | 90.00 | -1199.390 eV | 2.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.279 | 9.986 | 11.012 | 90.00 | 103.23 | 90.00 | -119059.547 kJ/mol | 2.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.132 | 10.127 | 11.415 | 90.00 | 103.13 | 90.00 | -1195.411 eV | 2.31% | 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.