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) | 7.660 | 12.422 | 10.084 | 90.00 | 100.00 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.348 | 12.511 | 9.861 | 90.00 | 98.07 | 90.00 | -638.342 eV | 1.34% | Download CIF |
| MACE-OFF | P21 (4) | 7.506 | 12.072 | 9.977 | 90.00 | 100.85 | 90.00 | -86103.715 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21 (4) | 7.664 | 12.435 | 10.094 | 90.00 | 99.98 | 90.00 | -636.146 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 7.339 | 12.509 | 9.880 | 90.00 | 99.06 | 90.00 | -638.292 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.471 | 12.162 | 9.927 | 90.00 | 100.99 | 90.00 | -86103.696 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21 (4) | 7.560 | 12.587 | 10.097 | 90.00 | 99.84 | 90.00 | -636.108 eV | 0.47% | 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.