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) | 15.341 | 9.562 | 11.762 | 90.00 | 100.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.261 | 9.535 | 11.221 | 90.00 | 101.34 | 90.00 | -1132.252 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 15.042 | 9.210 | 11.568 | 90.00 | 102.76 | 90.00 | -128759.040 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 15.307 | 9.412 | 11.754 | 90.00 | 101.25 | 90.00 | -1127.790 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.218 | 9.901 | 11.841 | 90.00 | 103.59 | 90.00 | -1132.147 eV | 2.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.375 | 9.186 | 12.025 | 90.00 | 102.53 | 90.00 | -128758.569 kJ/mol | 2.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.367 | 9.613 | 12.414 | 90.00 | 102.07 | 90.00 | -1126.744 eV | 2.21% | 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.