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) | 7.564 | 23.309 | 13.038 | 90.00 | 114.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.371 | 22.163 | 12.943 | 90.00 | 112.22 | 90.00 | -1379.538 eV | 1.56% | Download CIF |
| MACE-OFF | P21/c (14) | 7.326 | 22.939 | 12.796 | 90.00 | 114.29 | 90.00 | -137838.694 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 7.511 | 23.128 | 13.033 | 90.00 | 114.31 | 90.00 | -1374.404 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.375 | 22.254 | 12.862 | 90.00 | 111.82 | 90.00 | -1379.513 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.315 | 23.009 | 12.717 | 90.00 | 113.86 | 90.00 | -137838.699 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.473 | 23.177 | 12.830 | 90.00 | 113.73 | 90.00 | -1374.427 eV | 0.62% | 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.