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) | 11.460 | 10.523 | 20.058 | 90.00 | 96.37 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.242 | 10.287 | 19.860 | 90.00 | 94.95 | 90.00 | -1572.256 eV | 0.99% | Download CIF |
| MACE-OFF | P21 (4) | 11.498 | 10.391 | 19.578 | 90.00 | 96.25 | 90.00 | -203225.615 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21 (4) | 11.475 | 10.526 | 20.065 | 90.00 | 96.36 | 90.00 | -1565.499 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 11.190 | 10.279 | 19.876 | 90.00 | 95.66 | 90.00 | -1572.714 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.482 | 10.310 | 19.598 | 90.00 | 96.29 | 90.00 | -203225.583 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P21 (4) | 11.498 | 10.478 | 20.070 | 90.00 | 96.00 | 90.00 | -1565.446 eV | 0.17% | 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.