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) | 16.242 | 9.583 | 11.615 | 90.00 | 94.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.164 | 9.394 | 11.516 | 90.00 | 94.43 | 90.00 | -1198.068 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 15.792 | 9.621 | 11.058 | 90.00 | 91.49 | 90.00 | -126705.032 kJ/mol | 1.59% | Download CIF |
| UMA Best | P21/c (14) | 16.159 | 9.560 | 11.589 | 90.00 | 94.22 | 90.00 | -1195.319 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.241 | 9.276 | 11.568 | 90.00 | 94.26 | 90.00 | -1198.090 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.356 | 9.731 | 11.427 | 90.00 | 90.79 | 90.00 | -126704.865 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.595 | 9.760 | 11.621 | 90.00 | 91.01 | 90.00 | -1195.029 eV | 1.29% | 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.