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) | 16.265 | 12.684 | 12.306 | 90.00 | 100.78 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 16.265 | 12.684 | 12.306 | 90.00 | 100.78 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 16.147 | 12.572 | 12.028 | 90.00 | 100.75 | 90.00 | -229649.409 kJ/mol | 0.65% | Download CIF |
| UMA | P21/c (14) | 16.272 | 12.686 | 12.311 | 90.00 | 100.76 | 90.00 | -1697.683 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.498 | 12.955 | 11.386 | 90.00 | 103.08 | 90.00 | -1696.056 eV | 4.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.346 | 13.028 | 10.666 | 90.00 | 102.81 | 90.00 | -229649.070 kJ/mol | 4.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.851 | 13.134 | 11.520 | 90.00 | 101.74 | 90.00 | -1697.210 eV | 3.37% | 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.