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) | 9.792 | 9.293 | 12.391 | 90.00 | 99.23 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.151 | 8.182 | 12.307 | 90.00 | 104.50 | 90.00 | -722.409 eV | 3.21% | Download CIF |
| MACE-OFF | P21 (4) | 9.680 | 9.164 | 12.310 | 90.00 | 99.34 | 90.00 | -84320.564 kJ/mol | 0.54% | Download CIF |
| UMA Best | P21 (4) | 9.797 | 9.296 | 12.396 | 90.00 | 99.23 | 90.00 | -718.543 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 10.210 | 8.107 | 12.324 | 90.00 | 104.80 | 90.00 | -722.427 eV | 3.44% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.052 | 9.076 | 12.010 | 90.00 | 102.09 | 90.00 | -84320.491 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21 (4) | 10.260 | 9.194 | 12.018 | 90.00 | 103.11 | 90.00 | -718.333 eV | 1.83% | 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.