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 | P-1 (2) | 10.116 | 10.116 | 10.306 | 108.99 | 111.10 | 107.57 | - | - | Download CIF |
| MACE | C2/c (15) | 16.336 | 11.581 | 11.019 | 90.00 | 132.04 | 90.00 | -1104.627 eV | 19.14% | Download CIF |
| MACE-OFF | C2/c (15) | 15.293 | 11.135 | 10.069 | 90.00 | 127.82 | 90.00 | -113143.348 kJ/mol | 15.52% | Download CIF |
| UMA | C2/c (15) | 16.319 | 11.952 | 11.551 | 90.00 | 133.42 | 90.00 | -1099.764 eV | 20.71% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.993 | 9.993 | 10.073 | 106.35 | 112.74 | 109.06 | -552.302 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.789 | 9.789 | 10.161 | 108.56 | 112.25 | 106.06 | -57114.074 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 10.015 | 10.015 | 10.256 | 108.75 | 111.48 | 107.22 | -549.883 eV | 0.50% | 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.