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 (4) | 5.613 | 12.008 | 17.476 | 90.00 | 96.12 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.518 | 11.499 | 17.197 | 90.00 | 90.79 | 90.00 | -833.363 eV | 1.75% | Download CIF |
| MACE-OFF | P21 (4) | 5.530 | 11.675 | 17.389 | 90.00 | 97.12 | 90.00 | -104953.306 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21 (4) | 5.622 | 12.038 | 17.501 | 90.00 | 96.01 | 90.00 | -828.412 eV | 0.10% | Download CIF |
| GAFF+MACE | P21 (4) | 5.605 | 11.334 | 17.264 | 90.00 | 91.85 | 90.00 | -833.361 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.724 | 11.236 | 17.701 | 90.00 | 93.93 | 90.00 | -104953.099 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P21 (4) | 5.875 | 11.583 | 17.847 | 90.00 | 92.96 | 90.00 | -828.190 eV | 2.01% | 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.