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) | 8.614 | 13.578 | 16.588 | 90.00 | 90.43 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.361 | 13.812 | 16.663 | 90.00 | 92.33 | 90.00 | -1364.017 eV | 1.03% | Download CIF |
| MACE-OFF | P21 (4) | 8.512 | 13.329 | 16.406 | 90.00 | 90.62 | 90.00 | -145751.372 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21 (4) | 8.620 | 13.591 | 16.603 | 90.00 | 90.42 | 90.00 | -1358.071 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 8.349 | 13.867 | 16.619 | 90.00 | 91.75 | 90.00 | -1363.985 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.553 | 13.283 | 16.464 | 90.00 | 90.38 | 90.00 | -145751.309 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | P21 (4) | 8.617 | 13.680 | 16.564 | 90.00 | 90.48 | 90.00 | -1358.010 eV | 0.16% | 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.